UCSF
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Analogs

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Popular Name: 2-(2,2-dimethylpropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine 2-(2,2-dimethylpropyl)-6,7,8,9-t…

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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) 3.50 7.29 -25.26 3 3 1 53 234.367 2 ↓
Mid Mid (pH 6-8) 3.50 6.69 -5.12 2 3 0 52 233.359 2 ↓

Analogs

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Popular Name: 2-(2,2-dimethylpropyl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine 2-(2,2-dimethylpropyl)-N-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) 3.88 8.41 -24.42 2 3 1 39 248.394 3 ↓
Mid Mid (pH 6-8) 3.88 7.86 -5.35 1 3 0 38 247.386 3 ↓

Analogs

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Popular Name: 2-(2,2-dimethylpropyl)-N-ethyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine 2-(2,2-dimethylpropyl)-N-ethyl-6…

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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) 4.25 9.26 -23.98 2 3 1 39 262.421 4 ↓
Mid Mid (pH 6-8) 4.25 8.7 -4.99 1 3 0 38 261.413 4 ↓

Analogs

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Popular Name: 2-(2,2-dimethylpropyl)-N-propyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine 2-(2,2-dimethylpropyl)-N-propyl-…

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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) 4.76 10.02 -24.14 2 3 1 39 276.448 5 ↓
Mid Mid (pH 6-8) 4.76 9.46 -4.82 1 3 0 38 275.44 5 ↓

Analogs

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Popular Name: 2-pyrimidin-4-yl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine 2-pyrimidin-4-yl-6,7,8,9-tetrahy…

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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) 1.59 5.49 -10.43 2 5 0 78 241.298 1 ↓
Mid Mid (pH 6-8) 1.59 6 -25.03 3 5 1 79 242.306 1 ↓

Analogs

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Popular Name: N-methyl-2-pyrimidin-4-yl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine N-methyl-2-pyrimidin-4-yl-6,7,8,…

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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) 1.96 6.67 -10.47 1 5 0 64 255.325 2 ↓
Mid Mid (pH 6-8) 1.96 7.18 -24.09 2 5 1 65 256.333 2 ↓

Analogs

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Popular Name: N-ethyl-2-pyrimidin-4-yl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine N-ethyl-2-pyrimidin-4-yl-6,7,8,9…

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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) 2.34 7.49 -9.88 1 5 0 64 269.352 3 ↓
Mid Mid (pH 6-8) 2.34 8.01 -23.45 2 5 1 65 270.36 3 ↓

Analogs

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Popular Name: N-propyl-2-pyrimidin-4-yl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine N-propyl-2-pyrimidin-4-yl-6,7,8,…

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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) 2.84 8.25 -9.69 1 5 0 64 283.379 4 ↓
Mid Mid (pH 6-8) 2.84 8.76 -23.57 2 5 1 65 284.387 4 ↓

Analogs

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Popular Name: (2-pyrimidin-4-yl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)hydrazine (2-pyrimidin-4-yl-6,7,8,9-tetrah…

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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) 1.34 5.31 -11.06 3 6 0 90 256.313 2 ↓

Analogs

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Popular Name: 9,9-dimethyl-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-2-amin 9,9-dimethyl-4-[(3R)-3-(methylam…

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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) 2.82 8.58 -80.34 5 5 2 73 291.443 2 ↓
Hi High (pH 8-9.5) 2.82 7.13 -5.7 3 5 0 67 289.427 2 ↓
Mid Mid (pH 6-8) 2.82 8.37 -43.59 4 5 1 72 290.435 2 ↓

Parameters Provided:

ring.id = 158785
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

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 = 158785 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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