1-[(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone

C23H22ClFN4O — CID 95836986

IUPAC1-[(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESNc1ncc(-c2cccc(Cl)c2)c([C@@H]2CCCCN2C(=O)Cc2ccc(F)cc2)n1
InChIInChI=1S/C23H22ClFN4O/c24-17-5-3-4-16(13-17)19-14-27-23(26)28-22(19)20-6-1-2-11-29(20)21(30)12-15-7-9-18(25)10-8-15/h3-5,7-10,13-14,20H,1-2,6,11-12H2,(H2,26,27,28)/t20-/m0/s1
InChIKeyDEVHKHWHZWPEKS-FQEVSTJZSA-N
MW424.91 g/mol
LogP4.81
Rot. Bonds4

About 1-[(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone

1-[(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 95836986) has the molecular formula C23H22ClFN4O and a molecular weight of 424.91 g/mol. Its IUPAC name is 1-[(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone
PubChem CID95836986
Molecular FormulaC23H22ClFN4O
Molecular Weight424.91 g/mol
Exact Mass424.15
IUPAC Name1-[(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESNc1ncc(-c2cccc(Cl)c2)c([C@@H]2CCCCN2C(=O)Cc2ccc(F)cc2)n1
InChIInChI=1S/C23H22ClFN4O/c24-17-5-3-4-16(13-17)19-14-27-23(26)28-22(19)20-6-1-2-11-29(20)21(30)12-15-7-9-18(25)10-8-15/h3-5,7-10,13-14,20H,1-2,6,11-12H2,(H2,26,27,28)/t20-/m0/s1
InChIKeyDEVHKHWHZWPEKS-FQEVSTJZSA-N
XLogP4.81
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 95837208
1-[(2R)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 95836984
[(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-cyclopentylmethanone
CID 95837004
1-[(2R)-2-[2-amino-5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone
CID 95836834
1-[(2R)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 95837164
[(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 95837225
1-[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 95815204
1-[(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 95837207
[(2R)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 95836747
[(2R)-2-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-cyclobutylmethanone
CID 95836927
[2-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-cyclopentylmethanone
CID 110253139
1-[2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone
CID 110253122

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone (CID 95836986) is 1-[(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone is Nc1ncc(-c2cccc(Cl)c2)c([C@@H]2CCCCN2C(=O)Cc2ccc(F)cc2)n1.
What is the InChIKey of 1-[(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is DEVHKHWHZWPEKS-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22ClFN4O/c24-17-5-3-4-16(13-17)19-14-27-23(26)28-22(19)20-6-1-2-11-29(20)21(30)12-15-7-9-18(25)10-8-15/h3-5,7-10,13-14,20H,1-2,6,11-12H2,(H2,26,27,28)/t20-/m0/s1.
What are the key properties of 1-[(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone?
1-[(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 424.91 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 95836986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).