6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[3-fluoro-2-(trifluoromethyl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

C32H31ClF4N6O2 — CID 153292400

About 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[3-fluoro-2-(trifluoromethyl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[3-fluoro-2-(trifluoromethyl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 153292400) has the molecular formula C32H31ClF4N6O2 and a molecular weight of 643.09 g/mol. Its IUPAC name is 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[3-fluoro-2-(trifluoromethyl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[3-fluoro-2-(trifluoromethyl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 153292400
• Molecular Formula: C32H31ClF4N6O2
• Molecular Weight: 643.09 g/mol
• Exact Mass: 642.21
• IUPAC Name: 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[3-fluoro-2-(trifluoromethyl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4cccc(F)c4C(F)(F)F)c(Cl)cc23)CC1C
• InChI: InChI=1S/C32H31ClF4N6O2/c1-7-24(44)41-14-19(6)42(15-18(41)5)29-21-13-22(33)27(20-9-8-10-23(34)25(20)32(35,36)37)39-30(21)43(31(45)40-29)28-17(4)11-12-38-26(28)16(2)3/h7-13,16,18-19H,1,14-15H2,2-6H3
• InChIKey: YEJBIBCMLZXKTN-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 84.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.09
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[3-fluoro-2-(trifluoromethyl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[3-fluoro-2-(trifluoromethyl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 153292400) is 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[3-fluoro-2-(trifluoromethyl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[3-fluoro-2-(trifluoromethyl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[3-fluoro-2-(trifluoromethyl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4cccc(F)c4C(F)(F)F)c(Cl)cc23)CC1C.

What is the InChIKey of 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[3-fluoro-2-(trifluoromethyl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is YEJBIBCMLZXKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClF4N6O2/c1-7-24(44)41-14-19(6)42(15-18(41)5)29-21-13-22(33)27(20-9-8-10-23(34)25(20)32(35,36)37)39-30(21)43(31(45)40-29)28-17(4)11-12-38-26(28)16(2)3/h7-13,16,18-19H,1,14-15H2,2-6H3.

What are the key properties of 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[3-fluoro-2-(trifluoromethyl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[3-fluoro-2-(trifluoromethyl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 643.09 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[3-fluoro-2-(trifluoromethyl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 153292400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).