4-[2-(4-aminopiperidin-1-yl)-5-(3,5-difluorophenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

C23H20F3N5O — CID 118483142

IUPAC4-[2-(4-aminopiperidin-1-yl)-5-(3,5-difluorophenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCn1c(N2CCC(N)CC2)nc(-c2ccc(C#N)c(F)c2)c(-c2cc(F)cc(F)c2)c1=O
InChIInChI=1S/C23H20F3N5O/c1-30-22(32)20(15-8-16(24)11-17(25)9-15)21(13-2-3-14(12-27)19(26)10-13)29-23(30)31-6-4-18(28)5-7-31/h2-3,8-11,18H,4-7,28H2,1H3
InChIKeyPIUBLUSYISXFKT-UHFFFAOYSA-N
MW439.44 g/mol
LogP3.33
Rot. Bonds3

About 4-[2-(4-aminopiperidin-1-yl)-5-(3,5-difluorophenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

4-[2-(4-aminopiperidin-1-yl)-5-(3,5-difluorophenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 118483142) has the molecular formula C23H20F3N5O and a molecular weight of 439.44 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-5-(3,5-difluorophenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)-5-(3,5-difluorophenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID118483142
Molecular FormulaC23H20F3N5O
Molecular Weight439.44 g/mol
Exact Mass439.16
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-5-(3,5-difluorophenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCn1c(N2CCC(N)CC2)nc(-c2ccc(C#N)c(F)c2)c(-c2cc(F)cc(F)c2)c1=O
InChIInChI=1S/C23H20F3N5O/c1-30-22(32)20(15-8-16(24)11-17(25)9-15)21(13-2-3-14(12-27)19(26)10-13)29-23(30)31-6-4-18(28)5-7-31/h2-3,8-11,18H,4-7,28H2,1H3
InChIKeyPIUBLUSYISXFKT-UHFFFAOYSA-N
XLogP3.33
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-[3-(4-cyano-4-phenylpiperidin-1-yl)propyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxamide
CID 10415156
(4R)-4-(3,4-Difluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid {3-[4-(2-cyanophenyl)-piperidin-1-yl]-propyl}-amide
CID 10624993
(4R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-4-(3,4-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 10791844
(6R)-N-[3-[4-cyano-4-(4-fluorophenyl)piperidin-1-yl]propyl]-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide
CID 10839825
(6R)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide
CID 10673657
(6R)-N-[3-[4-cyano-4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide
CID 10697912
2-[2-(3-(R)-Aminopiperidin-1-yl)-6-oxo-5-phenyl-6H-pyrimidin-1-ylmethyl]benzonitrile
CID 11246131
2-[2-(3-(R)-Aminopiperidin-1-yl)-5-(2-fluorophenyl)-6-oxo-6Hpyrimidin-1-ylmethyl]benzonitrile
CID 11304224
2-[2-(3-(R)-Aminopiperidin-1-yl)-4-methyl-6-oxo-5-phenyl-6Hpyrimidin-1-ylmethyl]benzonitrile
CID 11372959
(R)-2-{[2-(3-Aminopiperidin-1-yl)-4-oxo-5,6,7,8-tetrahydroquinazoline-3(4H)-yl]methyl}benzonitrile
CID 50942035
US10023543, Example 1
CID 92044509
3-fluoro-4-[3-methoxy-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile
CID 49787185

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-(3,5-difluorophenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-(3,5-difluorophenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (CID 118483142) is 4-[2-(4-aminopiperidin-1-yl)-5-(3,5-difluorophenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-5-(3,5-difluorophenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)-5-(3,5-difluorophenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is Cn1c(N2CCC(N)CC2)nc(-c2ccc(C#N)c(F)c2)c(-c2cc(F)cc(F)c2)c1=O.
What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)-5-(3,5-difluorophenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is PIUBLUSYISXFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O/c1-30-22(32)20(15-8-16(24)11-17(25)9-15)21(13-2-3-14(12-27)19(26)10-13)29-23(30)31-6-4-18(28)5-7-31/h2-3,8-11,18H,4-7,28H2,1H3.
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)-5-(3,5-difluorophenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
4-[2-(4-aminopiperidin-1-yl)-5-(3,5-difluorophenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 439.44 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminopiperidin-1-yl)-5-(3,5-difluorophenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118483142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).