2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorobenzamide;7-(5-cyclopropyl-2-fluorophenyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

C66H69ClF3N13O5 — CID 158662304

About 2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorobenzamide;7-(5-cyclopropyl-2-fluorophenyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorobenzamide;7-(5-cyclopropyl-2-fluorophenyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 158662304) has the molecular formula C66H69ClF3N13O5 and a molecular weight of 1216.81 g/mol. Its IUPAC name is 2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorobenzamide;7-(5-cyclopropyl-2-fluorophenyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorobenzamide;7-(5-cyclopropyl-2-fluorophenyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 158662304
• Molecular Formula: C66H69ClF3N13O5
• Molecular Weight: 1216.81 g/mol
• Exact Mass: 1215.52
• IUPAC Name: 2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorobenzamide;7-(5-cyclopropyl-2-fluorophenyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-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(-c4c(F)cccc4C(N)=O)c(Cl)cc23)CC1C.C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4cc(C5CC5)ccc4F)c(F)cc23)CC1C
• InChI: InChI=1S/C34H36F2N6O2.C32H33ClFN7O3/c1-7-28(43)40-16-21(6)41(17-20(40)5)32-25-15-27(36)30(24-14-23(22-8-9-22)10-11-26(24)35)38-33(25)42(34(44)39-32)31-19(4)12-13-37-29(31)18(2)3;1-7-24(42)39-14-19(6)40(15-18(39)5)30-21-13-22(33)27(25-20(29(35)43)9-8-10-23(25)34)37-31(21)41(32(44)38-30)28-17(4)11-12-36-26(28)16(2)3/h7,10-15,18,20-22H,1,8-9,16-17H2,2-6H3;7-13,16,18-19H,1,14-15H2,2-6H3,(H2,35,43)
• InChIKey: ICXGKXIASLHFBV-UHFFFAOYSA-N
• XLogP: 10.82
• TPSA: 211.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1216.81
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorobenzamide;7-(5-cyclopropyl-2-fluorophenyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 158662304) is 2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorobenzamide;7-(5-cyclopropyl-2-fluorophenyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorobenzamide;7-(5-cyclopropyl-2-fluorophenyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-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(-c4c(F)cccc4C(N)=O)c(Cl)cc23)CC1C.C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4cc(C5CC5)ccc4F)c(F)cc23)CC1C.

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

The InChIKey is ICXGKXIASLHFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2N6O2.C32H33ClFN7O3/c1-7-28(43)40-16-21(6)41(17-20(40)5)32-25-15-27(36)30(24-14-23(22-8-9-22)10-11-26(24)35)38-33(25)42(34(44)39-32)31-19(4)12-13-37-29(31)18(2)3;1-7-24(42)39-14-19(6)40(15-18(39)5)30-21-13-22(33)27(25-20(29(35)43)9-8-10-23(25)34)37-31(21)41(32(44)38-30)28-17(4)11-12-36-26(28)16(2)3/h7,10-15,18,20-22H,1,8-9,16-17H2,2-6H3;7-13,16,18-19H,1,14-15H2,2-6H3,(H2,35,43).

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

2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorobenzamide;7-(5-cyclopropyl-2-fluorophenyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 1216.81 g/mol, XLogP of 10.82, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorobenzamide;7-(5-cyclopropyl-2-fluorophenyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 158662304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).