4-[2-(4-aminopiperidin-1-yl)-5-[3-fluoro-4-(methylamino)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

C24H24F2N6O — CID 118483136

IUPAC4-[2-(4-aminopiperidin-1-yl)-5-[3-fluoro-4-(methylamino)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCNc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cc1F
InChIInChI=1S/C24H24F2N6O/c1-29-20-6-5-14(11-19(20)26)21-22(15-3-4-16(13-27)18(25)12-15)30-24(31(2)23(21)33)32-9-7-17(28)8-10-32/h3-6,11-12,17,29H,7-10,28H2,1-2H3
InChIKeyYXNIITWXTYGRDQ-UHFFFAOYSA-N
MW450.49 g/mol
LogP3.23
Rot. Bonds4

About 4-[2-(4-aminopiperidin-1-yl)-5-[3-fluoro-4-(methylamino)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

4-[2-(4-aminopiperidin-1-yl)-5-[3-fluoro-4-(methylamino)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 118483136) has the molecular formula C24H24F2N6O and a molecular weight of 450.49 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-5-[3-fluoro-4-(methylamino)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)-5-[3-fluoro-4-(methylamino)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID118483136
Molecular FormulaC24H24F2N6O
Molecular Weight450.49 g/mol
Exact Mass450.20
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-5-[3-fluoro-4-(methylamino)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCNc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cc1F
InChIInChI=1S/C24H24F2N6O/c1-29-20-6-5-14(11-19(20)26)21-22(15-3-4-16(13-27)18(25)12-15)30-24(31(2)23(21)33)32-9-7-17(28)8-10-32/h3-6,11-12,17,29H,7-10,28H2,1-2H3
InChIKeyYXNIITWXTYGRDQ-UHFFFAOYSA-N
XLogP3.23
TPSA99.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-({2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-4-oxo-3,4-dihydroquinazolin-3-yl}methyl)benzonitrile
CID 16658022
US10023543, Example 1
CID 92044509
5-benzyl-6-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-4(3H)-one
CID 135400037
4-[[4-[(2,6-Difluorophenyl)methyl]-6-hydroxy-5-methyl-pyrimidin-2-yl]amino]benzonitrile
CID 136002591
4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]-1H-pyrimidin-6-one
CID 137175146
(S)-4-(3-(2-Amino-1,4,5,5-tetramethyl-6-oxo-1,4,5,6-tetrahydropyrimidin-4-yl)-4-fluorophenylamino)-2,5-difluorobenzonitrile
CID 66727633
US9573930, Example 102
CID 118483104
US10023543, Example 41
CID 118483111
US9573930, Example 101
CID 118483124
US9573930, Example 103
CID 118483142
US9771329, Example 89
CID 118483165
US10023543, Example 59
CID 118483169

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-[3-fluoro-4-(methylamino)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-[3-fluoro-4-(methylamino)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (CID 118483136) is 4-[2-(4-aminopiperidin-1-yl)-5-[3-fluoro-4-(methylamino)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-5-[3-fluoro-4-(methylamino)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)-5-[3-fluoro-4-(methylamino)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is CNc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cc1F.
What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)-5-[3-fluoro-4-(methylamino)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is YXNIITWXTYGRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O/c1-29-20-6-5-14(11-19(20)26)21-22(15-3-4-16(13-27)18(25)12-15)30-24(31(2)23(21)33)32-9-7-17(28)8-10-32/h3-6,11-12,17,29H,7-10,28H2,1-2H3.
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)-5-[3-fluoro-4-(methylamino)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
4-[2-(4-aminopiperidin-1-yl)-5-[3-fluoro-4-(methylamino)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 450.49 g/mol, XLogP of 3.23, 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)-5-[3-fluoro-4-(methylamino)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118483136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).