7-(2-amino-3,5-difluorophenyl)-6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[2-(methylamino)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

C₉₆H₁₀₆Cl₃F₂N₂₁O₈S — CID 159260532

About 7-(2-amino-3,5-difluorophenyl)-6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[2-(methylamino)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

7-(2-amino-3,5-difluorophenyl)-6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[2-(methylamino)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 159260532) has the molecular formula C₉₆H₁₀₆Cl₃F₂N₂₁O₈S and a molecular weight of 1858.46 g/mol. Its IUPAC name is 7-(2-amino-3,5-difluorophenyl)-6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[2-(methylamino)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-(2-amino-3,5-difluorophenyl)-6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[2-(methylamino)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 159260532
• Molecular Formula: C₉₆H₁₀₆Cl₃F₂N₂₁O₈S
• Molecular Weight: 1858.46 g/mol
• Exact Mass: 1855.73
• IUPAC Name: 7-(2-amino-3,5-difluorophenyl)-6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[2-(methylamino)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(-c4cc(F)cc(F)c4N)c(Cl)cc23)CC1C.C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4NC)c(Cl)cc23)CC1C.C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(N(C)C)ccnc3C(C)C)c3nc(-c4ccccc4S(C)(=O)=O)c(Cl)cc23)CC1C
• InChI: InChI=1S/C33H38ClN7O4S.C32H36ClN7O2.C31H32ClF2N7O2/c1-9-27(42)39-17-21(5)40(18-20(39)4)31-23-16-24(34)29(22-12-10-11-13-26(22)46(8,44)45)36-32(23)41(33(43)37-31)30-25(38(6)7)14-15-35-28(30)19(2)3;1-8-26(41)38-16-21(6)39(17-20(38)5)30-23-15-24(33)28(22-11-9-10-12-25(22)34-7)36-31(23)40(32(42)37-30)29-19(4)13-14-35-27(29)18(2)3;1-7-24(42)39-13-18(6)40(14-17(39)5)29-21-12-22(32)27(20-10-19(33)11-23(34)25(20)35)37-30(21)41(31(43)38-29)28-16(4)8-9-36-26(28)15(2)3/h9-16,19-21H,1,17-18H2,2-8H3;8-15,18,20-21,34H,1,16-17H2,2-7H3;7-12,15,17-18H,1,13-14,35H2,2-6H3
• InChIKey: KWLJVILWHJNRFT-UHFFFAOYSA-N
• XLogP: 15.68
• TPSA: 328.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1858.46
LogP ≤ 5	15.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-(2-amino-3,5-difluorophenyl)-6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[2-(methylamino)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 159260532) is 7-(2-amino-3,5-difluorophenyl)-6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[2-(methylamino)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 7-(2-amino-3,5-difluorophenyl)-6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[2-(methylamino)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(-c4cc(F)cc(F)c4N)c(Cl)cc23)CC1C.C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4NC)c(Cl)cc23)CC1C.C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(N(C)C)ccnc3C(C)C)c3nc(-c4ccccc4S(C)(=O)=O)c(Cl)cc23)CC1C.

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

The InChIKey is KWLJVILWHJNRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN7O4S.C32H36ClN7O2.C31H32ClF2N7O2/c1-9-27(42)39-17-21(5)40(18-20(39)4)31-23-16-24(34)29(22-12-10-11-13-26(22)46(8,44)45)36-32(23)41(33(43)37-31)30-25(38(6)7)14-15-35-28(30)19(2)3;1-8-26(41)38-16-21(6)39(17-20(38)5)30-23-15-24(33)28(22-11-9-10-12-25(22)34-7)36-31(23)40(32(42)37-30)29-19(4)13-14-35-27(29)18(2)3;1-7-24(42)39-13-18(6)40(14-17(39)5)29-21-12-22(32)27(20-10-19(33)11-23(34)25(20)35)37-30(21)41(31(43)38-29)28-16(4)8-9-36-26(28)15(2)3/h9-16,19-21H,1,17-18H2,2-8H3;8-15,18,20-21,34H,1,16-17H2,2-7H3;7-12,15,17-18H,1,13-14,35H2,2-6H3.

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

7-(2-amino-3,5-difluorophenyl)-6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[2-(methylamino)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 1858.46 g/mol, XLogP of 15.68, 18 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-3,5-difluorophenyl)-6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-[4-(dimethylamino)-2-propan-2-yl-3-pyridinyl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-methylsulfonylphenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[2-(methylamino)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 159260532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159260532 — identifiers, structure, computed properties (public domain)

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