UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-isopropyl-5-(4-propyl-1-piperidyl)pyrimidine-4-carboxylic 2-isopropyl-5-(4-propyl-1-piperi…

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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) 3.61 9.29 -48.23 0 5 -1 69 290.387 5 ↓

Analogs

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Popular Name: (3S)-1-pyrimidin-5-ylpiperidin-3-amine (3S)-1-pyrimidin-5-ylpiperidin-3…

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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) -0.47 2.1 -51.14 3 4 1 57 179.247 1 ↓

Analogs

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Popular Name: (3R)-1-pyrimidin-5-ylpiperidin-3-amine (3R)-1-pyrimidin-5-ylpiperidin-3…

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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) -0.47 2.13 -51.37 3 4 1 57 179.247 1 ↓

Analogs

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Popular Name: 1-pyrimidin-5-ylpiperidin-4-amine 1-pyrimidin-5-ylpiperidin-4-amine

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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) -0.47 2.13 -50.8 3 4 1 57 179.247 1 ↓

Analogs

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Popular Name: [5-(4-ethyl-4-methyl-1-piperidyl)-2-isopropyl-pyrimidin-4-yl]methanol [5-(4-ethyl-4-methyl-1-piperidyl…

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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) 2.88 5.4 -5.25 1 4 0 49 277.412 4 ↓

Analogs

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Popular Name: [5-(4,4-diethyl-1-piperidyl)-2-isopropyl-pyrimidin-4-yl]methanol [5-(4,4-diethyl-1-piperidyl)-2-i…

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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) 3.21 5.9 -5.16 1 4 0 49 291.439 5 ↓

Analogs

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Popular Name: 4-(chloromethyl)-5-(4-ethyl-4-methyl-1-piperidyl)-2-isopropyl-pyrimidine 4-(chloromethyl)-5-(4-ethyl-4-me…

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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) 4.12 9.14 -3.1 0 3 0 29 295.858 4 ↓

Analogs

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Popular Name: [5-(4-ethyl-4-methyl-1-piperidyl)-2-isopropyl-pyrimidin-4-yl]methanamine [5-(4-ethyl-4-methyl-1-piperidyl…

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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) 2.72 6.14 -43.28 3 4 1 57 277.436 4 ↓
Mid Mid (pH 6-8) 2.72 5.78 -2.74 2 4 0 55 276.428 4 ↓

Analogs

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Popular Name: 1-[5-(4-ethyl-4-methyl-1-piperidyl)-2-isopropyl-pyrimidin-4-yl]-N-methyl-methanamine 1-[5-(4-ethyl-4-methyl-1-piperid…

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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) 3.10 7.96 -37.76 2 4 1 46 291.463 5 ↓
Hi High (pH 8-9.5) 3.10 6.53 -3.5 1 4 0 41 290.455 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(4,4-diethyl-1-piperidyl)-2-isopropyl-pyrimidin-4-yl]methanamine [5-(4,4-diethyl-1-piperidyl)-2-i…

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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) 3.06 6.62 -43.45 3 4 1 57 291.463 5 ↓
Mid Mid (pH 6-8) 3.06 6.25 -3.73 2 4 0 55 290.455 5 ↓

Analogs

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Popular Name: 5-(4-ethyl-4-methyl-1-piperidyl)-2-isopropyl-pyrimidine-4-carboxylic 5-(4-ethyl-4-methyl-1-piperidyl)…

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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) 3.11 8.65 -48.73 0 5 -1 69 290.387 4 ↓

Parameters Provided:

ring.id = 16837
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 = 16837 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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