UCSF
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Analogs

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Popular Name: 2-isobutyl-6-(6-methyl-2-methylsulfanyl-pyrimidin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine 2-isobutyl-6-(6-methyl-2-methyls…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.89 8.46 -8.43 0 5 0 55 315.446 4 ↓
Lo Low (pH 4.5-6) 2.89 8.89 -29.31 1 5 1 56 316.454 4 ↓

Analogs

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Popular Name: 4-(2-isobutyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N,6-dimethyl-pyrimidin-2-amine 4-(2-isobutyl-5,7-dihydropyrrolo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.01 8.86 -30.49 2 6 1 68 299.402 4 ↓
Hi High (pH 8-9.5) 2.01 8.51 -8.26 1 6 0 67 298.394 4 ↓

Analogs

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Popular Name: 6-(5,6-dimethylpyrimidin-4-yl)-2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine 6-(5,6-dimethylpyrimidin-4-yl)-2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.04 7.55 -7.95 0 5 0 55 255.325 2 ↓
Mid Mid (pH 6-8) 1.04 7.99 -37.21 1 5 1 56 256.333 2 ↓

Analogs

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Popular Name: 2-tert-butyl-6-(6-ethyl-2-methyl-pyrimidin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine 2-tert-butyl-6-(6-ethyl-2-methyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.48 9.12 -31.39 1 5 1 56 298.414 3 ↓
Mid Mid (pH 6-8) 2.48 8.78 -7.37 0 5 0 55 297.406 3 ↓

Analogs

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Popular Name: 6-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-isopropyl-pyrimidin-4-amine 6-(2-tert-butyl-5,7-dihydropyrro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.25 8.59 -7.16 1 6 0 67 312.421 4 ↓
Lo Low (pH 4.5-6) 2.25 9 -34.67 2 6 1 68 313.429 4 ↓
Lo Low (pH 4.5-6) 2.25 9.07 -33.69 2 6 1 68 313.429 4 ↓

Analogs

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Popular Name: 2-tert-butyl-6-(2-methylpyrimidin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine 2-tert-butyl-6-(2-methylpyrimidi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.47 7.39 -7.58 0 5 0 55 269.352 2 ↓
Mid Mid (pH 6-8) 1.47 7.83 -35.84 1 5 1 56 270.36 2 ↓

Analogs

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Popular Name: 4-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-isopropoxy-pyrimidin-2-amine 4-(2-tert-butyl-5,7-dihydropyrro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.32 7.09 -7.6 2 7 0 90 328.42 4 ↓
Lo Low (pH 4.5-6) 2.32 7.94 -30.56 3 7 1 91 329.428 4 ↓
Lo Low (pH 4.5-6) 2.32 7.52 -33.41 3 7 1 91 329.428 4 ↓

Analogs

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Popular Name: 4-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-methyl-pyrimidin-2-amine 4-(2-tert-butyl-5,7-dihydropyrro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.62 7.84 -32.16 3 6 1 82 285.375 2 ↓
Hi High (pH 8-9.5) 1.62 7.82 -32.83 3 6 1 82 285.375 2 ↓
Mid Mid (pH 6-8) 1.62 7.39 -8.16 2 6 0 81 284.367 2 ↓

Analogs

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Popular Name: N4,N4-diethyl-6-(2-isobutyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)pyrimidine-2,4-diamine N4,N4-diethyl-6-(2-isobutyl-5,7-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.97 10.66 -29.05 3 7 1 85 342.471 6 ↓
Mid Mid (pH 6-8) 1.97 10.27 -8.01 2 7 0 84 341.463 6 ↓
Mid Mid (pH 6-8) 1.97 10.71 -30.87 3 7 1 85 342.471 6 ↓

Analogs

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Popular Name: 2-tert-butyl-6-(2-methyl-5-propyl-pyrimidin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine 2-tert-butyl-6-(2-methyl-5-propy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.75 9.69 -7.26 0 5 0 55 311.433 4 ↓
Mid Mid (pH 6-8) 2.75 10.13 -38.03 1 5 1 56 312.441 4 ↓

Analogs

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Popular Name: 2-tert-butyl-6-(5,6-dimethylpyrimidin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine 2-tert-butyl-6-(5,6-dimethylpyri…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.19 9.04 -7.67 0 5 0 55 283.379 2 ↓
Mid Mid (pH 6-8) 2.19 9.47 -36.74 1 5 1 56 284.387 2 ↓

Analogs

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Popular Name: 2-ethyl-6-(6-methyl-2-propyl-pyrimidin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine 2-ethyl-6-(6-methyl-2-propyl-pyr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.83 8.54 -32.26 1 5 1 56 284.387 4 ↓
Mid Mid (pH 6-8) 1.83 8.02 -7.65 0 5 0 55 283.379 4 ↓

Analogs

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Popular Name: 6-(2-isobutyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)pyrimidine-2,4-diamine 6-(2-isobutyl-5,7-dihydropyrrolo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.60 6.03 -32.77 5 7 1 108 286.363 3 ↓
Mid Mid (pH 6-8) 0.60 5.97 -32.03 5 7 1 108 286.363 3 ↓
Mid Mid (pH 6-8) 0.60 5.55 -8.33 4 7 0 107 285.355 3 ↓

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.89 8.7 -9.09 0 7 0 81 345.428 6 ↓

Analogs

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Popular Name: 2-tert-butyl-6-(2-methylsulfanylpyrimidin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine 2-tert-butyl-6-(2-methylsulfanyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.85 7.84 -8.57 0 5 0 55 301.419 3 ↓
Lo Low (pH 4.5-6) 2.85 8.32 -33.11 1 5 1 56 302.427 3 ↓

Analogs

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Popular Name: N-ethyl-6-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-methyl-pyrimidin-4-amine N-ethyl-6-(2-ethyl-5,7-dihydropy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.05 8.63 -8.05 0 6 0 58 284.367 4 ↓
Lo Low (pH 4.5-6) 1.05 8.97 -33 1 6 1 59 285.375 4 ↓
Lo Low (pH 4.5-6) 1.05 9.04 -35.17 1 6 1 59 285.375 4 ↓

Analogs

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Popular Name: 2-[[6-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)pyrimidin-4-yl]amino]ethanol 2-[[6-(2-tert-butyl-5,7-dihydrop…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.94 4.56 -9.66 2 7 0 87 314.393 5 ↓
Lo Low (pH 4.5-6) 0.94 4.98 -36.57 3 7 1 88 315.401 5 ↓
Lo Low (pH 4.5-6) 0.94 5.04 -35.04 3 7 1 88 315.401 5 ↓

Analogs

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Popular Name: 6-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N,N-dimethyl-pyrimidin-4-amine 6-(2-tert-butyl-5,7-dihydropyrro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.82 9.04 -8.04 0 6 0 58 298.394 3 ↓
Lo Low (pH 4.5-6) 1.82 9.43 -34.93 1 6 1 59 299.402 3 ↓

Analogs

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Popular Name: 2-[[2-amino-6-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)pyrimidin-4-yl]amino]ethanol 2-[[2-amino-6-(2-tert-butyl-5,7-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.75 3.92 -10.43 4 8 0 113 329.408 5 ↓
Lo Low (pH 4.5-6) 0.75 4.42 -31.68 5 8 1 114 330.416 5 ↓

Parameters Provided:

ring.id = 520868
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 520868 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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