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

C23H22ClFN4O — CID 95836984

IUPAC1-[(2R)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESNc1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCCN2C(=O)Cc2ccc(F)cc2)n1
InChIInChI=1S/C23H22ClFN4O/c24-17-8-6-16(7-9-17)19-14-27-23(26)28-22(19)20-3-1-2-12-29(20)21(30)13-15-4-10-18(25)11-5-15/h4-11,14,20H,1-3,12-13H2,(H2,26,27,28)/t20-/m1/s1
InChIKeyQDIDSMVCGCNEBE-HXUWFJFHSA-N
MW424.91 g/mol
LogP4.81
Rot. Bonds4

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

1-[(2R)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 95836984) has the molecular formula C23H22ClFN4O and a molecular weight of 424.91 g/mol. Its IUPAC name is 1-[(2R)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(2R)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone
PubChem CID95836984
Molecular FormulaC23H22ClFN4O
Molecular Weight424.91 g/mol
Exact Mass424.15
IUPAC Name1-[(2R)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESNc1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCCN2C(=O)Cc2ccc(F)cc2)n1
InChIInChI=1S/C23H22ClFN4O/c24-17-8-6-16(7-9-17)19-14-27-23(26)28-22(19)20-3-1-2-12-29(20)21(30)13-15-4-10-18(25)11-5-15/h4-11,14,20H,1-3,12-13H2,(H2,26,27,28)/t20-/m1/s1
InChIKeyQDIDSMVCGCNEBE-HXUWFJFHSA-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-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 95837207
1-[(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 95836986
1-[(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 92616091
[(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-[(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 95837208
1-[(2S)-2-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 95837026
1-[(2R)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4-(azepan-1-yl)butan-1-one
CID 124941489
1-[2-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 110253077
[(2R)-2-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 95836728
1-[(2R)-2-[2-amino-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 95836966
1-[2-[2-amino-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 110267007

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[(2R)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone (CID 95836984) is 1-[(2R)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(2R)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[(2R)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone is Nc1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCCN2C(=O)Cc2ccc(F)cc2)n1.
What is the InChIKey of 1-[(2R)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is QDIDSMVCGCNEBE-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H22ClFN4O/c24-17-8-6-16(7-9-17)19-14-27-23(26)28-22(19)20-3-1-2-12-29(20)21(30)13-15-4-10-18(25)11-5-15/h4-11,14,20H,1-3,12-13H2,(H2,26,27,28)/t20-/m1/s1.
What are the key properties of 1-[(2R)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone?
1-[(2R)-2-[2-amino-5-(4-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-[(2R)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 95836984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).