7-(2,6-difluorophenyl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

C31H32F3N7O2 — CID 167376826

About 7-(2,6-difluorophenyl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

7-(2,6-difluorophenyl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 167376826) has the molecular formula C31H32F3N7O2 and a molecular weight of 591.64 g/mol. Its IUPAC name is 7-(2,6-difluorophenyl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-(2,6-difluorophenyl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 167376826
• Molecular Formula: C31H32F3N7O2
• Molecular Weight: 591.64 g/mol
• Exact Mass: 591.26
• IUPAC Name: 7-(2,6-difluorophenyl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3nc(-c4c(F)cccc4F)c(F)cc23)[C@@H](C)C1
• InChI: InChI=1S/C31H32F3N7O2/c1-7-23(42)39-11-12-40(18(6)14-39)29-19-13-22(34)27(24-20(32)9-8-10-21(24)33)37-30(19)41(31(43)38-29)28-25(16(2)3)35-15-36-26(28)17(4)5/h7-10,13,15-18H,1,11-12,14H2,2-6H3/t18-/m0/s1
• InChIKey: RVAPDILKMJIEPR-SFHVURJKSA-N
• XLogP: 5.12
• TPSA: 97.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.64
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(2,6-difluorophenyl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 7-(2,6-difluorophenyl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 167376826) is 7-(2,6-difluorophenyl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 7-(2,6-difluorophenyl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 7-(2,6-difluorophenyl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3nc(-c4c(F)cccc4F)c(F)cc23)[C@@H](C)C1.

What is the InChIKey of 7-(2,6-difluorophenyl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is RVAPDILKMJIEPR-SFHVURJKSA-N. The full InChI is InChI=1S/C31H32F3N7O2/c1-7-23(42)39-11-12-40(18(6)14-39)29-19-13-22(34)27(24-20(32)9-8-10-21(24)33)37-30(19)41(31(43)38-29)28-25(16(2)3)35-15-36-26(28)17(4)5/h7-10,13,15-18H,1,11-12,14H2,2-6H3/t18-/m0/s1.

What are the key properties of 7-(2,6-difluorophenyl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

7-(2,6-difluorophenyl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 591.64 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2,6-difluorophenyl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 167376826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).