8-cyclopentyl-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile

C25H27FN6O — CID 155458581

IUPAC8-cyclopentyl-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCN1CCC(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2F)CC1
InChIInChI=1S/C25H27FN6O/c1-31-10-8-16(9-11-31)21-7-6-19(13-22(21)26)29-25-28-15-18-12-17(14-27)24(33)32(23(18)30-25)20-4-2-3-5-20/h6-7,12-13,15-16,20H,2-5,8-11H2,1H3,(H,28,29,30)
InChIKeyMLHCCHDPFMHVKP-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.47
Rot. Bonds4

About 8-cyclopentyl-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile

8-cyclopentyl-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 155458581) has the molecular formula C25H27FN6O and a molecular weight of 446.53 g/mol. Its IUPAC name is 8-cyclopentyl-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name8-cyclopentyl-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
PubChem CID155458581
Molecular FormulaC25H27FN6O
Molecular Weight446.53 g/mol
Exact Mass446.22
IUPAC Name8-cyclopentyl-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCN1CCC(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2F)CC1
InChIInChI=1S/C25H27FN6O/c1-31-10-8-16(9-11-31)21-7-6-19(13-22(21)26)29-25-28-15-18-12-17(14-27)24(33)32(23(18)30-25)20-4-2-3-5-20/h6-7,12-13,15-16,20H,2-5,8-11H2,1H3,(H,28,29,30)
InChIKeyMLHCCHDPFMHVKP-UHFFFAOYSA-N
XLogP4.47
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-fluorophenyl]piperidine-1-carboxylate
CID 155458479
8-cyclopentyl-2-[[3-(1-methylpiperidin-4-yl)-1-benzofuran-5-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458853
8-cyclopentyl-2-[[2-(1-methylpiperidin-4-yl)-1-benzothiophen-5-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458828
8-cyclopentyl-2-[4-(1-methylpiperidin-4-yl)anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;4-(1-methylpiperidin-4-yl)aniline
CID 167710440
tert-butyl 4-[4-[(6-cyano-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-fluorophenyl]piperazine-1-carboxylate
CID 155458493
8-cyclopentyl-7-oxo-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458377
8-cyclopentyl-7-oxo-2-[(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-8-yl)amino]pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458658
8-cyclopentyl-7-oxo-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;molecular hydrogen
CID 155572426
8-cyclopentyl-7-oxo-2-(propan-2-ylamino)pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458571
8-cyclopentyl-7-oxo-2-[(2-piperidin-4-yl-1-benzofuran-5-yl)amino]pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458829
2-[[1-(1-acetylpiperidin-4-yl)indol-5-yl]amino]-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458409
8-cyclopentyl-2-[[5-[2-(dimethylamino)ethyl]naphthalen-2-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458554

Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 8-cyclopentyl-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile (CID 155458581) is 8-cyclopentyl-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 8-cyclopentyl-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 8-cyclopentyl-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile is CN1CCC(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2F)CC1.
What is the InChIKey of 8-cyclopentyl-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is MLHCCHDPFMHVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O/c1-31-10-8-16(9-11-31)21-7-6-19(13-22(21)26)29-25-28-15-18-12-17(14-27)24(33)32(23(18)30-25)20-4-2-3-5-20/h6-7,12-13,15-16,20H,2-5,8-11H2,1H3,(H,28,29,30).
What are the key properties of 8-cyclopentyl-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
8-cyclopentyl-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 446.53 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 155458581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).