2-[4-[(2S,6R)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-[1-methyl-4-(2-methyltriazol-4-yl)imidazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one

C31H35FN10O2 — CID 71249874

IUPAC2-[4-[(2S,6R)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-[1-methyl-4-(2-methyltriazol-4-yl)imidazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one
SMILESC[C@@H]1CC(c2ccc(Nc3ncc4cc(-c5nc(-c6cnn(C)n6)cn5C)c(=O)n(C5CCOC5)c4n3)cc2F)C[C@H](C)N1
InChIInChI=1S/C31H35FN10O2/c1-17-9-19(10-18(2)35-17)23-6-5-21(12-25(23)32)36-31-33-13-20-11-24(30(43)42(28(20)38-31)22-7-8-44-16-22)29-37-27(15-40(29)3)26-14-34-41(4)39-26/h5-6,11-15,17-19,22,35H,7-10,16H2,1-4H3,(H,33,36,38)/t17-,18+,19?,22?
InChIKeyVYAIMJHUOMWUGC-JREAUHRESA-N
MW598.69 g/mol
LogP4.08
Rot. Bonds6

About 2-[4-[(2S,6R)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-[1-methyl-4-(2-methyltriazol-4-yl)imidazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one

2-[4-[(2S,6R)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-[1-methyl-4-(2-methyltriazol-4-yl)imidazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 71249874) has the molecular formula C31H35FN10O2 and a molecular weight of 598.69 g/mol. Its IUPAC name is 2-[4-[(2S,6R)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-[1-methyl-4-(2-methyltriazol-4-yl)imidazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[4-[(2S,6R)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-[1-methyl-4-(2-methyltriazol-4-yl)imidazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID71249874
Molecular FormulaC31H35FN10O2
Molecular Weight598.69 g/mol
Exact Mass598.29
IUPAC Name2-[4-[(2S,6R)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-[1-methyl-4-(2-methyltriazol-4-yl)imidazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one
SMILESC[C@@H]1CC(c2ccc(Nc3ncc4cc(-c5nc(-c6cnn(C)n6)cn5C)c(=O)n(C5CCOC5)c4n3)cc2F)C[C@H](C)N1
InChIInChI=1S/C31H35FN10O2/c1-17-9-19(10-18(2)35-17)23-6-5-21(12-25(23)32)36-31-33-13-20-11-24(30(43)42(28(20)38-31)22-7-8-44-16-22)29-37-27(15-40(29)3)26-14-34-41(4)39-26/h5-6,11-15,17-19,22,35H,7-10,16H2,1-4H3,(H,33,36,38)/t17-,18+,19?,22?
InChIKeyVYAIMJHUOMWUGC-JREAUHRESA-N
XLogP4.08
TPSA129.60 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.69
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[4-[(2S,6R)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-[1-methyl-4-(2-methyltriazol-4-yl)imidazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,6R)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-[1-methyl-4-(2-methyltriazol-4-yl)imidazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[4-[(2S,6R)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-[1-methyl-4-(2-methyltriazol-4-yl)imidazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one (CID 71249874) is 2-[4-[(2S,6R)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-[1-methyl-4-(2-methyltriazol-4-yl)imidazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[4-[(2S,6R)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-[1-methyl-4-(2-methyltriazol-4-yl)imidazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[4-[(2S,6R)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-[1-methyl-4-(2-methyltriazol-4-yl)imidazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one is C[C@@H]1CC(c2ccc(Nc3ncc4cc(-c5nc(-c6cnn(C)n6)cn5C)c(=O)n(C5CCOC5)c4n3)cc2F)C[C@H](C)N1.
What is the InChIKey of 2-[4-[(2S,6R)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-[1-methyl-4-(2-methyltriazol-4-yl)imidazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is VYAIMJHUOMWUGC-JREAUHRESA-N. The full InChI is InChI=1S/C31H35FN10O2/c1-17-9-19(10-18(2)35-17)23-6-5-21(12-25(23)32)36-31-33-13-20-11-24(30(43)42(28(20)38-31)22-7-8-44-16-22)29-37-27(15-40(29)3)26-14-34-41(4)39-26/h5-6,11-15,17-19,22,35H,7-10,16H2,1-4H3,(H,33,36,38)/t17-,18+,19?,22?.
What are the key properties of 2-[4-[(2S,6R)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-[1-methyl-4-(2-methyltriazol-4-yl)imidazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one?
2-[4-[(2S,6R)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-[1-methyl-4-(2-methyltriazol-4-yl)imidazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 598.69 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S,6R)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-[1-methyl-4-(2-methyltriazol-4-yl)imidazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 71249874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).