6-(4-benzylpiperazin-1-yl)-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one

C27H26F4N6O — CID 164918560

IUPAC6-(4-benzylpiperazin-1-yl)-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
SMILESCc1nc(NCc2cccc(C(F)(F)F)c2F)c2cc(N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2n1
InChIInChI=1S/C27H26F4N6O/c1-17-33-24(32-15-19-8-5-9-21(23(19)28)27(29,30)31)20-14-22(26(38)35-25(20)34-17)37-12-10-36(11-13-37)16-18-6-3-2-4-7-18/h2-9,14H,10-13,15-16H2,1H3,(H2,32,33,34,35,38)
InChIKeyQJNKXSKXRPTZHW-UHFFFAOYSA-N
MW526.54 g/mol
LogP4.72
Rot. Bonds6

About 6-(4-benzylpiperazin-1-yl)-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one

6-(4-benzylpiperazin-1-yl)-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 164918560) has the molecular formula C27H26F4N6O and a molecular weight of 526.54 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-1-yl)-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(4-benzylpiperazin-1-yl)-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
PubChem CID164918560
Molecular FormulaC27H26F4N6O
Molecular Weight526.54 g/mol
Exact Mass526.21
IUPAC Name6-(4-benzylpiperazin-1-yl)-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
SMILESCc1nc(NCc2cccc(C(F)(F)F)c2F)c2cc(N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2n1
InChIInChI=1S/C27H26F4N6O/c1-17-33-24(32-15-19-8-5-9-21(23(19)28)27(29,30)31)20-14-22(26(38)35-25(20)34-17)37-12-10-36(11-13-37)16-18-6-3-2-4-7-18/h2-9,14H,10-13,15-16H2,1H3,(H2,32,33,34,35,38)
InChIKeyQJNKXSKXRPTZHW-UHFFFAOYSA-N
XLogP4.72
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.54
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(4-benzylpiperazin-1-yl)-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(4-propan-2-ylpiperazin-1-yl)-8H-pyrido[2,3-d]pyrimidin-7-one
CID 164919100
ethane;2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(4-propan-2-ylpiperazin-1-yl)-8H-pyrido[2,3-d]pyrimidin-7-one
CID 164919099
4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-piperazin-1-yl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 164918097
6-(4-benzylpiperazin-1-yl)sulfonyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 164918378
2,2-difluoro-2-[2-fluoro-3-[[[7-methoxy-2-methyl-6-(1-oxo-1,4-thiazinan-4-yl)pyrido[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]ethanol
CID 176945718
tert-butyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 164918596
6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methylquinazolin-4-amine
CID 170146722
N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-methoxy-2-methyl-6-[2-(1-methylcyclobutyl)oxyethoxy]quinazolin-4-amine
CID 170146371
7-fluoro-2,6-dimethyl-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 167166217
5-[[3-(1,1-difluoroethyl)phenyl]methylamino]-7-methyl-3-morpholin-4-yl-1H-pyrido[2,3-d]pyridazine-2,8-dione
CID 169254500
N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-6,7-bis(2-methoxyethoxy)-2-methylquinazolin-4-amine
CID 170146156
5-chloro-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 37101752

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperazin-1-yl)-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(4-benzylpiperazin-1-yl)-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one (CID 164918560) is 6-(4-benzylpiperazin-1-yl)-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(4-benzylpiperazin-1-yl)-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(4-benzylpiperazin-1-yl)-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one is Cc1nc(NCc2cccc(C(F)(F)F)c2F)c2cc(N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2n1.
What is the InChIKey of 6-(4-benzylpiperazin-1-yl)-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is QJNKXSKXRPTZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N6O/c1-17-33-24(32-15-19-8-5-9-21(23(19)28)27(29,30)31)20-14-22(26(38)35-25(20)34-17)37-12-10-36(11-13-37)16-18-6-3-2-4-7-18/h2-9,14H,10-13,15-16H2,1H3,(H2,32,33,34,35,38).
What are the key properties of 6-(4-benzylpiperazin-1-yl)-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one?
6-(4-benzylpiperazin-1-yl)-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 526.54 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperazin-1-yl)-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 164918560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).