2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(4-methylsulfinylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[3-(1,3-thiazol-2-ylsulfonyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[4-(2,2,2-trifluoroethylsulfinyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(2-pyridin-4-ylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one

C113H109ClF5N29O11S6 — CID 157332071

About 2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(4-methylsulfinylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[3-(1,3-thiazol-2-ylsulfonyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[4-(2,2,2-trifluoroethylsulfinyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(2-pyridin-4-ylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one

2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(4-methylsulfinylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[3-(1,3-thiazol-2-ylsulfonyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[4-(2,2,2-trifluoroethylsulfinyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(2-pyridin-4-ylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 157332071) has the molecular formula C113H109ClF5N29O11S6 and a molecular weight of 2372.15 g/mol. Its IUPAC name is 2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(4-methylsulfinylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[3-(1,3-thiazol-2-ylsulfonyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[4-(2,2,2-trifluoroethylsulfinyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(2-pyridin-4-ylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(4-methylsulfinylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[3-(1,3-thiazol-2-ylsulfonyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[4-(2,2,2-trifluoroethylsulfinyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(2-pyridin-4-ylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 157332071
• Molecular Formula: C113H109ClF5N29O11S6
• Molecular Weight: 2372.15 g/mol
• Exact Mass: 2369.68
• IUPAC Name: 2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(4-methylsulfinylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[3-(1,3-thiazol-2-ylsulfonyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[4-(2,2,2-trifluoroethylsulfinyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(2-pyridin-4-ylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C#Cc1cc2cnc(Nc3ccc(N4CCNC(C)C4)c(F)c3)nc2n(Cc2cnccc2S(=O)CC(F)(F)F)c1=O.CC1CNCCN1c1ccc(Nc2ncc3cc(C4CC4)c(=O)n(Cc4ncccc4S(=O)(=O)c4nccs4)c3n2)cc1F.CCOc1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(Cc2cncnc2S(C)=O)c1=O.CN1CCSC(c2ccc(Nc3ncc4ccc(=O)n(Cc5ccccc5S(=O)(=O)c5ccncc5)c4n3)cc2)C1
• InChI: InChI=1S/C30H29FN8O3S2.C30H28N6O3S2.C28H25F4N7O2S.C25H27ClN8O3S/c1-18-15-32-9-11-38(18)25-7-6-21(14-23(25)31)36-29-35-16-20-13-22(19-4-5-19)28(40)39(27(20)37-29)17-24-26(3-2-8-33-24)44(41,42)30-34-10-12-43-30;1-35-16-17-40-26(20-35)21-6-9-24(10-7-21)33-30-32-18-22-8-11-28(37)36(29(22)34-30)19-23-4-2-3-5-27(23)41(38,39)25-12-14-31-15-13-25;1-3-18-10-19-13-35-27(36-21-4-5-23(22(29)11-21)38-9-8-34-17(2)14-38)37-25(19)39(26(18)40)15-20-12-33-7-6-24(20)42(41)16-28(30,31)32;1-3-37-21-10-16-13-29-25(31-18-4-5-20(19(26)11-18)33-8-6-27-7-9-33)32-22(16)34(24(21)35)14-17-12-28-15-30-23(17)38(2)36/h2-3,6-8,10,12-14,16,18-19,32H,4-5,9,11,15,17H2,1H3,(H,35,36,37);2-15,18,26H,16-17,19-20H2,1H3,(H,32,33,34);1,4-7,10-13,17,34H,8-9,14-16H2,2H3,(H,35,36,37);4-5,10-13,15,27H,3,6-9,14H2,1-2H3,(H,29,31,32)
• InChIKey: BFKDGZCLIVBHFZ-UHFFFAOYSA-N
• XLogP: 14.75
• TPSA: 477.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 42
• Rotatable Bonds: 30
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2372.15
LogP ≤ 5	14.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(4-methylsulfinylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[3-(1,3-thiazol-2-ylsulfonyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[4-(2,2,2-trifluoroethylsulfinyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(2-pyridin-4-ylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(4-methylsulfinylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[3-(1,3-thiazol-2-ylsulfonyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[4-(2,2,2-trifluoroethylsulfinyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(2-pyridin-4-ylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one (CID 157332071) is 2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(4-methylsulfinylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[3-(1,3-thiazol-2-ylsulfonyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[4-(2,2,2-trifluoroethylsulfinyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(2-pyridin-4-ylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(4-methylsulfinylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[3-(1,3-thiazol-2-ylsulfonyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[4-(2,2,2-trifluoroethylsulfinyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(2-pyridin-4-ylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(4-methylsulfinylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[3-(1,3-thiazol-2-ylsulfonyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[4-(2,2,2-trifluoroethylsulfinyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(2-pyridin-4-ylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one is C#Cc1cc2cnc(Nc3ccc(N4CCNC(C)C4)c(F)c3)nc2n(Cc2cnccc2S(=O)CC(F)(F)F)c1=O.CC1CNCCN1c1ccc(Nc2ncc3cc(C4CC4)c(=O)n(Cc4ncccc4S(=O)(=O)c4nccs4)c3n2)cc1F.CCOc1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(Cc2cncnc2S(C)=O)c1=O.CN1CCSC(c2ccc(Nc3ncc4ccc(=O)n(Cc5ccccc5S(=O)(=O)c5ccncc5)c4n3)cc2)C1.

What is the InChIKey of 2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(4-methylsulfinylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[3-(1,3-thiazol-2-ylsulfonyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[4-(2,2,2-trifluoroethylsulfinyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(2-pyridin-4-ylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is BFKDGZCLIVBHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN8O3S2.C30H28N6O3S2.C28H25F4N7O2S.C25H27ClN8O3S/c1-18-15-32-9-11-38(18)25-7-6-21(14-23(25)31)36-29-35-16-20-13-22(19-4-5-19)28(40)39(27(20)37-29)17-24-26(3-2-8-33-24)44(41,42)30-34-10-12-43-30;1-35-16-17-40-26(20-35)21-6-9-24(10-7-21)33-30-32-18-22-8-11-28(37)36(29(22)34-30)19-23-4-2-3-5-27(23)41(38,39)25-12-14-31-15-13-25;1-3-18-10-19-13-35-27(36-21-4-5-23(22(29)11-21)38-9-8-34-17(2)14-38)37-25(19)39(26(18)40)15-20-12-33-7-6-24(20)42(41)16-28(30,31)32;1-3-37-21-10-16-13-29-25(31-18-4-5-20(19(26)11-18)33-8-6-27-7-9-33)32-22(16)34(24(21)35)14-17-12-28-15-30-23(17)38(2)36/h2-3,6-8,10,12-14,16,18-19,32H,4-5,9,11,15,17H2,1H3,(H,35,36,37);2-15,18,26H,16-17,19-20H2,1H3,(H,32,33,34);1,4-7,10-13,17,34H,8-9,14-16H2,2H3,(H,35,36,37);4-5,10-13,15,27H,3,6-9,14H2,1-2H3,(H,29,31,32).

What are the key properties of 2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(4-methylsulfinylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[3-(1,3-thiazol-2-ylsulfonyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[4-(2,2,2-trifluoroethylsulfinyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(2-pyridin-4-ylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one?

2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(4-methylsulfinylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[3-(1,3-thiazol-2-ylsulfonyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[4-(2,2,2-trifluoroethylsulfinyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(2-pyridin-4-ylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2372.15 g/mol, XLogP of 14.75, 30 rotatable bonds, 7 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-4-piperazin-1-ylanilino)-6-ethoxy-8-[(4-methylsulfinylpyrimidin-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[3-(1,3-thiazol-2-ylsulfonyl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[[4-(2,2,2-trifluoroethylsulfinyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-[(2-pyridin-4-ylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 157332071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).