1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one

C25H28N4O2 — CID 95836937

IUPAC1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCC[C@H]2c2nc(N)ncc2-c2ccccc2)cc1
InChIInChI=1S/C25H28N4O2/c1-31-20-13-10-18(11-14-20)12-15-23(30)29-16-6-5-9-22(29)24-21(17-27-25(26)28-24)19-7-3-2-4-8-19/h2-4,7-8,10-11,13-14,17,22H,5-6,9,12,15-16H2,1H3,(H2,26,27,28)/t22-/m0/s1
InChIKeyPBMBMDPKYSLERG-QFIPXVFZSA-N
MW416.53 g/mol
LogP4.42
Rot. Bonds6

About 1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one

1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one (PubChem CID 95836937) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
PubChem CID95836937
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCC[C@H]2c2nc(N)ncc2-c2ccccc2)cc1
InChIInChI=1S/C25H28N4O2/c1-31-20-13-10-18(11-14-20)12-15-23(30)29-16-6-5-9-22(29)24-21(17-27-25(26)28-24)19-7-3-2-4-8-19/h2-4,7-8,10-11,13-14,17,22H,5-6,9,12,15-16H2,1H3,(H2,26,27,28)/t22-/m0/s1
InChIKeyPBMBMDPKYSLERG-QFIPXVFZSA-N
XLogP4.42
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 95814968
1-[2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 110266816
1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone
CID 95836907
1-[2-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 110253077
1-[(2S)-2-[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 95814972
1-[(2R)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 95837037
1-[(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 95837207
4-[1-[(4-methoxyphenyl)methyl]piperidin-2-yl]-5-phenylpyrimidin-2-amine
CID 110266744
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-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 110266748
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-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone
CID 95815058

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one (CID 95836937) is 1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CCCC[C@H]2c2nc(N)ncc2-c2ccccc2)cc1.
What is the InChIKey of 1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is PBMBMDPKYSLERG-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-31-20-13-10-18(11-14-20)12-15-23(30)29-16-6-5-9-22(29)24-21(17-27-25(26)28-24)19-7-3-2-4-8-19/h2-4,7-8,10-11,13-14,17,22H,5-6,9,12,15-16H2,1H3,(H2,26,27,28)/t22-/m0/s1.
What are the key properties of 1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 416.53 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 95836937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).