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

C24H25ClFN3O2 — CID 162796811

IUPAC4-[(2-chlorophenyl)methylamino]-3-[[2-(2-fluorophenyl)pyrimidin-4-yl]methyl]-2-(hydroxymethyl)cyclopentan-1-ol
SMILESOCC1C(O)CC(NCc2ccccc2Cl)C1Cc1ccnc(-c2ccccc2F)n1
InChIInChI=1S/C24H25ClFN3O2/c25-20-7-3-1-5-15(20)13-28-22-12-23(31)19(14-30)18(22)11-16-9-10-27-24(29-16)17-6-2-4-8-21(17)26/h1-10,18-19,22-23,28,30-31H,11-14H2
InChIKeyKTDIEEDTMGSALL-UHFFFAOYSA-N
MW441.93 g/mol
LogP3.63
Rot. Bonds7

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

4-[(2-chlorophenyl)methylamino]-3-[[2-(2-fluorophenyl)pyrimidin-4-yl]methyl]-2-(hydroxymethyl)cyclopentan-1-ol (PubChem CID 162796811) has the molecular formula C24H25ClFN3O2 and a molecular weight of 441.93 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methylamino]-3-[[2-(2-fluorophenyl)pyrimidin-4-yl]methyl]-2-(hydroxymethyl)cyclopentan-1-ol.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methylamino]-3-[[2-(2-fluorophenyl)pyrimidin-4-yl]methyl]-2-(hydroxymethyl)cyclopentan-1-ol
PubChem CID162796811
Molecular FormulaC24H25ClFN3O2
Molecular Weight441.93 g/mol
Exact Mass441.16
IUPAC Name4-[(2-chlorophenyl)methylamino]-3-[[2-(2-fluorophenyl)pyrimidin-4-yl]methyl]-2-(hydroxymethyl)cyclopentan-1-ol
SMILESOCC1C(O)CC(NCc2ccccc2Cl)C1Cc1ccnc(-c2ccccc2F)n1
InChIInChI=1S/C24H25ClFN3O2/c25-20-7-3-1-5-15(20)13-28-22-12-23(31)19(14-30)18(22)11-16-9-10-27-24(29-16)17-6-2-4-8-21(17)26/h1-10,18-19,22-23,28,30-31H,11-14H2
InChIKeyKTDIEEDTMGSALL-UHFFFAOYSA-N
XLogP3.63
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.93
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

((1S,3R)-3-(5'-chloro-6-(3-fluorobenzylamino)-2,4'-bipyridin-2'-yl-amino)cyclopentyl)methanol
CID 66937105
[(1R,3S)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclopentyl]methanol
CID 68405632
(1R,2S,3R,4R)-4-(dimethylamino)-3-[[2-(2-fluorophenyl)pyrimidin-4-yl]methyl]-2-(hydroxymethyl)cyclopentan-1-ol
CID 129602623
1-[4-[[(1R,2R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopentyl]amino]piperidin-1-yl]ethanone
CID 129602650
(1R,2S,3R,4R)-4-[(4-fluorophenyl)methylamino]-2-(hydroxymethyl)-3-[(2-propan-2-ylpyrimidin-4-yl)methyl]cyclopentan-1-ol
CID 129602657
(1R,2S,3R,4R)-3-[(2-cyclopropylpyrimidin-4-yl)methyl]-4-[(4-fluorophenyl)methylamino]-2-(hydroxymethyl)cyclopentan-1-ol
CID 129602744
(1R,2S,3R,4R)-4-[(3,4-difluorophenyl)methylamino]-2-(hydroxymethyl)-3-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]cyclopentan-1-ol
CID 129602799
(1R,2S,3R,4R)-3-[[2-(2-fluorophenyl)pyrimidin-4-yl]methyl]-2-(hydroxymethyl)-4-[(2-methylphenyl)methylamino]cyclopentan-1-ol
CID 129602865
(1R,2S,3R,4R)-2-(hydroxymethyl)-3-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]cyclopentan-1-ol
CID 129602909
(1R,2S,3R,4R)-4-[(2-fluorophenyl)methylamino]-2-(hydroxymethyl)-3-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]cyclopentan-1-ol
CID 129602957
(1R,2S,3R,4R)-3-[[2-(2-fluorophenyl)pyrimidin-4-yl]methyl]-2-(hydroxymethyl)-4-(3-methylbutylamino)cyclopentan-1-ol
CID 129602993
cis-(1R,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclopentan-1-ol
CID 58127225

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methylamino]-3-[[2-(2-fluorophenyl)pyrimidin-4-yl]methyl]-2-(hydroxymethyl)cyclopentan-1-ol?
The IUPAC name of 4-[(2-chlorophenyl)methylamino]-3-[[2-(2-fluorophenyl)pyrimidin-4-yl]methyl]-2-(hydroxymethyl)cyclopentan-1-ol (CID 162796811) is 4-[(2-chlorophenyl)methylamino]-3-[[2-(2-fluorophenyl)pyrimidin-4-yl]methyl]-2-(hydroxymethyl)cyclopentan-1-ol.
What is the SMILES notation for 4-[(2-chlorophenyl)methylamino]-3-[[2-(2-fluorophenyl)pyrimidin-4-yl]methyl]-2-(hydroxymethyl)cyclopentan-1-ol?
The canonical SMILES for 4-[(2-chlorophenyl)methylamino]-3-[[2-(2-fluorophenyl)pyrimidin-4-yl]methyl]-2-(hydroxymethyl)cyclopentan-1-ol is OCC1C(O)CC(NCc2ccccc2Cl)C1Cc1ccnc(-c2ccccc2F)n1.
What is the InChIKey of 4-[(2-chlorophenyl)methylamino]-3-[[2-(2-fluorophenyl)pyrimidin-4-yl]methyl]-2-(hydroxymethyl)cyclopentan-1-ol?
The InChIKey is KTDIEEDTMGSALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O2/c25-20-7-3-1-5-15(20)13-28-22-12-23(31)19(14-30)18(22)11-16-9-10-27-24(29-16)17-6-2-4-8-21(17)26/h1-10,18-19,22-23,28,30-31H,11-14H2.
What are the key properties of 4-[(2-chlorophenyl)methylamino]-3-[[2-(2-fluorophenyl)pyrimidin-4-yl]methyl]-2-(hydroxymethyl)cyclopentan-1-ol?
4-[(2-chlorophenyl)methylamino]-3-[[2-(2-fluorophenyl)pyrimidin-4-yl]methyl]-2-(hydroxymethyl)cyclopentan-1-ol has a molecular weight of 441.93 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methylamino]-3-[[2-(2-fluorophenyl)pyrimidin-4-yl]methyl]-2-(hydroxymethyl)cyclopentan-1-ol is sourced from PubChem (CID 162796811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).