4-[2-(4-aminopiperidin-1-yl)-4-(4-cyanophenyl)-1-methyl-6-oxopyrimidin-5-yl]-2-fluorobenzamide

C24H23FN6O2 — CID 118483111

IUPAC4-[2-(4-aminopiperidin-1-yl)-4-(4-cyanophenyl)-1-methyl-6-oxopyrimidin-5-yl]-2-fluorobenzamide
SMILESCn1c(N2CCC(N)CC2)nc(-c2ccc(C#N)cc2)c(-c2ccc(C(N)=O)c(F)c2)c1=O
InChIInChI=1S/C24H23FN6O2/c1-30-23(33)20(16-6-7-18(22(28)32)19(25)12-16)21(15-4-2-14(13-26)3-5-15)29-24(30)31-10-8-17(27)9-11-31/h2-7,12,17H,8-11,27H2,1H3,(H2,28,32)
InChIKeyCDBVASSEPGRDOD-UHFFFAOYSA-N
MW446.49 g/mol
LogP2.15
Rot. Bonds4

About 4-[2-(4-aminopiperidin-1-yl)-4-(4-cyanophenyl)-1-methyl-6-oxopyrimidin-5-yl]-2-fluorobenzamide

4-[2-(4-aminopiperidin-1-yl)-4-(4-cyanophenyl)-1-methyl-6-oxopyrimidin-5-yl]-2-fluorobenzamide (PubChem CID 118483111) has the molecular formula C24H23FN6O2 and a molecular weight of 446.49 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-4-(4-cyanophenyl)-1-methyl-6-oxopyrimidin-5-yl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)-4-(4-cyanophenyl)-1-methyl-6-oxopyrimidin-5-yl]-2-fluorobenzamide
PubChem CID118483111
Molecular FormulaC24H23FN6O2
Molecular Weight446.49 g/mol
Exact Mass446.19
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-4-(4-cyanophenyl)-1-methyl-6-oxopyrimidin-5-yl]-2-fluorobenzamide
SMILESCn1c(N2CCC(N)CC2)nc(-c2ccc(C#N)cc2)c(-c2ccc(C(N)=O)c(F)c2)c1=O
InChIInChI=1S/C24H23FN6O2/c1-30-23(33)20(16-6-7-18(22(28)32)19(25)12-16)21(15-4-2-14(13-26)3-5-15)29-24(30)31-10-8-17(27)9-11-31/h2-7,12,17H,8-11,27H2,1H3,(H2,28,32)
InChIKeyCDBVASSEPGRDOD-UHFFFAOYSA-N
XLogP2.15
TPSA131.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
4-[3-(dimethylamino)-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-3-fluorobenzonitrile;hydrochloride
CID 49821560
4-[3-(dimethylamino)-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-3-fluorobenzonitrile
CID 49821561
4-[3-ethoxy-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile
CID 57378695
4-[3-ethoxy-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-3-fluorobenzonitrile
CID 57378696
3-fluoro-4-[4-oxo-3-pyrrolidin-1-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile
CID 57378808
4-[3-but-2-ynyl-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-3-fluorobenzonitrile;hydrochloride
CID 57378922
4-[3-but-2-ynyl-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-3-fluorobenzonitrile
CID 57378923

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-4-(4-cyanophenyl)-1-methyl-6-oxopyrimidin-5-yl]-2-fluorobenzamide?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-4-(4-cyanophenyl)-1-methyl-6-oxopyrimidin-5-yl]-2-fluorobenzamide (CID 118483111) is 4-[2-(4-aminopiperidin-1-yl)-4-(4-cyanophenyl)-1-methyl-6-oxopyrimidin-5-yl]-2-fluorobenzamide.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-4-(4-cyanophenyl)-1-methyl-6-oxopyrimidin-5-yl]-2-fluorobenzamide?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)-4-(4-cyanophenyl)-1-methyl-6-oxopyrimidin-5-yl]-2-fluorobenzamide is Cn1c(N2CCC(N)CC2)nc(-c2ccc(C#N)cc2)c(-c2ccc(C(N)=O)c(F)c2)c1=O.
What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)-4-(4-cyanophenyl)-1-methyl-6-oxopyrimidin-5-yl]-2-fluorobenzamide?
The InChIKey is CDBVASSEPGRDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O2/c1-30-23(33)20(16-6-7-18(22(28)32)19(25)12-16)21(15-4-2-14(13-26)3-5-15)29-24(30)31-10-8-17(27)9-11-31/h2-7,12,17H,8-11,27H2,1H3,(H2,28,32).
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)-4-(4-cyanophenyl)-1-methyl-6-oxopyrimidin-5-yl]-2-fluorobenzamide?
4-[2-(4-aminopiperidin-1-yl)-4-(4-cyanophenyl)-1-methyl-6-oxopyrimidin-5-yl]-2-fluorobenzamide has a molecular weight of 446.49 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminopiperidin-1-yl)-4-(4-cyanophenyl)-1-methyl-6-oxopyrimidin-5-yl]-2-fluorobenzamide is sourced from PubChem (CID 118483111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).