4-[(3-chlorophenyl)methylamino]-2-(hydroxymethyl)-3-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]cyclopentan-1-ol

C23H25ClN4O2 — CID 162790708

IUPAC4-[(3-chlorophenyl)methylamino]-2-(hydroxymethyl)-3-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]cyclopentan-1-ol
SMILESOCC1C(O)CC(NCc2cccc(Cl)c2)C1Cc1ccnc(-c2cccnc2)n1
InChIInChI=1S/C23H25ClN4O2/c24-17-5-1-3-15(9-17)12-27-21-11-22(30)20(14-29)19(21)10-18-6-8-26-23(28-18)16-4-2-7-25-13-16/h1-9,13,19-22,27,29-30H,10-12,14H2
InChIKeyXHBGRZXYHRGAIK-UHFFFAOYSA-N
MW424.93 g/mol
LogP2.88
Rot. Bonds7

About 4-[(3-chlorophenyl)methylamino]-2-(hydroxymethyl)-3-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]cyclopentan-1-ol

4-[(3-chlorophenyl)methylamino]-2-(hydroxymethyl)-3-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]cyclopentan-1-ol (PubChem CID 162790708) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methylamino]-2-(hydroxymethyl)-3-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methylamino]-2-(hydroxymethyl)-3-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]cyclopentan-1-ol
PubChem CID162790708
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC Name4-[(3-chlorophenyl)methylamino]-2-(hydroxymethyl)-3-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]cyclopentan-1-ol
SMILESOCC1C(O)CC(NCc2cccc(Cl)c2)C1Cc1ccnc(-c2cccnc2)n1
InChIInChI=1S/C23H25ClN4O2/c24-17-5-1-3-15(9-17)12-27-21-11-22(30)20(14-29)19(21)10-18-6-8-26-23(28-18)16-4-2-7-25-13-16/h1-9,13,19-22,27,29-30H,10-12,14H2
InChIKeyXHBGRZXYHRGAIK-UHFFFAOYSA-N
XLogP2.88
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[(3-chlorophenyl)methylamino]-2-(hydroxymethyl)-3-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]cyclopentan-1-ol with MolForge

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Related Compounds

2-(hydroxymethyl)-4-(pyridin-3-ylmethylamino)-3-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]cyclopentan-1-ol
CID 162790413
4-(2,2-dimethylpropylamino)-2-(hydroxymethyl)-3-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]cyclopentan-1-ol
CID 163031054
4-(cyclohexylmethylamino)-2-(hydroxymethyl)-3-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]cyclopentan-1-ol
CID 162898305
4-(1,3-benzodioxol-5-ylmethylamino)-2-(hydroxymethyl)-3-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopentan-1-ol
CID 162790372
3-[(2-tert-butylpyrimidin-4-yl)methyl]-4-[(2-chlorophenyl)methylamino]-2-(hydroxymethyl)cyclopentan-1-ol
CID 162790671
4-(3,3-dimethylbutylamino)-2-(hydroxymethyl)-3-[(2-methylpyrimidin-4-yl)methyl]cyclopentan-1-ol
CID 163039429
4-(chloromethyl)-2-(3-chlorophenyl)pyrimidine
CID 62747062
N-(pyridin-3-ylmethyl)-N-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]cyclopropanamine
CID 46955768
1-N,2-N-bis[(3-chlorophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040602
5-[5-(3-chlorophenyl)pyrazolidin-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 75975201
[2-(pyridin-3-ylmethylamino)cyclohexyl]methanol
CID 111440219
4-[[(3-chlorophenyl)methylamino]methyl]-4-(pyridin-3-yloxymethyl)cyclopentane-1,2-diol
CID 118747717

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methylamino]-2-(hydroxymethyl)-3-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]cyclopentan-1-ol?
The IUPAC name of 4-[(3-chlorophenyl)methylamino]-2-(hydroxymethyl)-3-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]cyclopentan-1-ol (CID 162790708) is 4-[(3-chlorophenyl)methylamino]-2-(hydroxymethyl)-3-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]cyclopentan-1-ol.
What is the SMILES notation for 4-[(3-chlorophenyl)methylamino]-2-(hydroxymethyl)-3-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]cyclopentan-1-ol?
The canonical SMILES for 4-[(3-chlorophenyl)methylamino]-2-(hydroxymethyl)-3-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]cyclopentan-1-ol is OCC1C(O)CC(NCc2cccc(Cl)c2)C1Cc1ccnc(-c2cccnc2)n1.
What is the InChIKey of 4-[(3-chlorophenyl)methylamino]-2-(hydroxymethyl)-3-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]cyclopentan-1-ol?
The InChIKey is XHBGRZXYHRGAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2/c24-17-5-1-3-15(9-17)12-27-21-11-22(30)20(14-29)19(21)10-18-6-8-26-23(28-18)16-4-2-7-25-13-16/h1-9,13,19-22,27,29-30H,10-12,14H2.
What are the key properties of 4-[(3-chlorophenyl)methylamino]-2-(hydroxymethyl)-3-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]cyclopentan-1-ol?
4-[(3-chlorophenyl)methylamino]-2-(hydroxymethyl)-3-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]cyclopentan-1-ol has a molecular weight of 424.93 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methylamino]-2-(hydroxymethyl)-3-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]cyclopentan-1-ol is sourced from PubChem (CID 162790708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).