6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-8-[[(4S)-3,3-difluoropiperidin-4-yl]methyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one

C26H25ClF2N6O — CID 127029374

IUPAC6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-8-[[(4S)-3,3-difluoropiperidin-4-yl]methyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESCNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@@H]3CCNCC3(F)F)c2n1
InChIInChI=1S/C26H25ClF2N6O/c1-15-4-3-5-22(33-15)16-6-7-19(21(27)11-16)20-10-17-12-32-25(30-2)34-23(17)35(24(20)36)13-18-8-9-31-14-26(18,28)29/h3-7,10-12,18,31H,8-9,13-14H2,1-2H3,(H,30,32,34)/t18-/m0/s1
InChIKeyZVGQZSQDTLALCO-SFHVURJKSA-N
MW510.98 g/mol
LogP4.77
Rot. Bonds5

About 6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-8-[[(4S)-3,3-difluoropiperidin-4-yl]methyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one

6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-8-[[(4S)-3,3-difluoropiperidin-4-yl]methyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 127029374) has the molecular formula C26H25ClF2N6O and a molecular weight of 510.98 g/mol. Its IUPAC name is 6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-8-[[(4S)-3,3-difluoropiperidin-4-yl]methyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-8-[[(4S)-3,3-difluoropiperidin-4-yl]methyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID127029374
Molecular FormulaC26H25ClF2N6O
Molecular Weight510.98 g/mol
Exact Mass510.17
IUPAC Name6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-8-[[(4S)-3,3-difluoropiperidin-4-yl]methyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESCNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@@H]3CCNCC3(F)F)c2n1
InChIInChI=1S/C26H25ClF2N6O/c1-15-4-3-5-22(33-15)16-6-7-19(21(27)11-16)20-10-17-12-32-25(30-2)34-23(17)35(24(20)36)13-18-8-9-31-14-26(18,28)29/h3-7,10-12,18,31H,8-9,13-14H2,1-2H3,(H,30,32,34)/t18-/m0/s1
InChIKeyZVGQZSQDTLALCO-SFHVURJKSA-N
XLogP4.77
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.98
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-8-[[(4S)-3,3-difluoropiperidin-4-yl]methyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-8-[[(4S)-3,3-difluoropiperidin-4-yl]methyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-8-[[(4S)-3,3-difluoropiperidin-4-yl]methyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one (CID 127029374) is 6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-8-[[(4S)-3,3-difluoropiperidin-4-yl]methyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-8-[[(4S)-3,3-difluoropiperidin-4-yl]methyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-8-[[(4S)-3,3-difluoropiperidin-4-yl]methyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one is CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@@H]3CCNCC3(F)F)c2n1.
What is the InChIKey of 6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-8-[[(4S)-3,3-difluoropiperidin-4-yl]methyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is ZVGQZSQDTLALCO-SFHVURJKSA-N. The full InChI is InChI=1S/C26H25ClF2N6O/c1-15-4-3-5-22(33-15)16-6-7-19(21(27)11-16)20-10-17-12-32-25(30-2)34-23(17)35(24(20)36)13-18-8-9-31-14-26(18,28)29/h3-7,10-12,18,31H,8-9,13-14H2,1-2H3,(H,30,32,34)/t18-/m0/s1.
What are the key properties of 6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-8-[[(4S)-3,3-difluoropiperidin-4-yl]methyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one?
6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-8-[[(4S)-3,3-difluoropiperidin-4-yl]methyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 510.98 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-8-[[(4S)-3,3-difluoropiperidin-4-yl]methyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 127029374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).