6-cyclopropyl-8-[[2-fluoro-6-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(2,2,2-trifluoroethylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(5-pyridin-4-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

C85H81F5N22O7S6 — CID 160819520

About 6-cyclopropyl-8-[[2-fluoro-6-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(2,2,2-trifluoroethylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(5-pyridin-4-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

6-cyclopropyl-8-[[2-fluoro-6-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(2,2,2-trifluoroethylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(5-pyridin-4-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 160819520) has the molecular formula C85H81F5N22O7S6 and a molecular weight of 1810.12 g/mol. Its IUPAC name is 6-cyclopropyl-8-[[2-fluoro-6-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(2,2,2-trifluoroethylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(5-pyridin-4-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-cyclopropyl-8-[[2-fluoro-6-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(2,2,2-trifluoroethylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(5-pyridin-4-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 160819520
• Molecular Formula: C85H81F5N22O7S6
• Molecular Weight: 1810.12 g/mol
• Exact Mass: 1808.49
• IUPAC Name: 6-cyclopropyl-8-[[2-fluoro-6-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(2,2,2-trifluoroethylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(5-pyridin-4-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C#Cc1cc2cnc(Nc3ccc(N(C)C4CCNCC4)cc3)nc2n(Cc2scnc2S(=O)(=O)CC(F)(F)F)c1=O.CN1CCCC(Nc2ccc(Nc3ncc4cc(C5CC5)c(=O)n(Cc5c(F)cccc5S(=O)c5nccs5)c4n3)cc2)C1.O=c1ccc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n1Cc1ncsc1S(=O)c1ccncc1
• InChI: InChI=1S/C32H32FN7O2S2.C27H26F3N7O3S2.C26H23FN8O2S2/c1-39-14-3-4-24(18-39)36-22-9-11-23(12-10-22)37-31-35-17-21-16-25(20-7-8-20)30(41)40(29(21)38-31)19-26-27(33)5-2-6-28(26)44(42)32-34-13-15-43-32;1-3-17-12-18-13-32-26(34-19-4-6-20(7-5-19)36(2)21-8-10-31-11-9-21)35-23(18)37(25(17)38)14-22-24(33-16-41-22)42(39,40)15-27(28,29)30;27-20-13-18(2-3-22(20)34-11-9-29-10-12-34)32-26-30-14-17-1-4-23(36)35(24(17)33-26)15-21-25(38-16-31-21)39(37)19-5-7-28-8-6-19/h2,5-6,9-13,15-17,20,24,36H,3-4,7-8,14,18-19H2,1H3,(H,35,37,38);1,4-7,12-13,16,21,31H,8-11,14-15H2,2H3,(H,32,34,35);1-8,13-14,16,29H,9-12,15H2,(H,30,32,33)
• InChIKey: SFISZSXTFGIHLL-UHFFFAOYSA-N
• XLogP: 12.42
• TPSA: 345.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 24
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1810.12
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

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 6-cyclopropyl-8-[[2-fluoro-6-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(2,2,2-trifluoroethylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(5-pyridin-4-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-cyclopropyl-8-[[2-fluoro-6-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(2,2,2-trifluoroethylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(5-pyridin-4-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (CID 160819520) is 6-cyclopropyl-8-[[2-fluoro-6-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(2,2,2-trifluoroethylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(5-pyridin-4-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-cyclopropyl-8-[[2-fluoro-6-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(2,2,2-trifluoroethylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(5-pyridin-4-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-cyclopropyl-8-[[2-fluoro-6-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(2,2,2-trifluoroethylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(5-pyridin-4-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is C#Cc1cc2cnc(Nc3ccc(N(C)C4CCNCC4)cc3)nc2n(Cc2scnc2S(=O)(=O)CC(F)(F)F)c1=O.CN1CCCC(Nc2ccc(Nc3ncc4cc(C5CC5)c(=O)n(Cc5c(F)cccc5S(=O)c5nccs5)c4n3)cc2)C1.O=c1ccc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n1Cc1ncsc1S(=O)c1ccncc1.

What is the InChIKey of 6-cyclopropyl-8-[[2-fluoro-6-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(2,2,2-trifluoroethylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(5-pyridin-4-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is SFISZSXTFGIHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN7O2S2.C27H26F3N7O3S2.C26H23FN8O2S2/c1-39-14-3-4-24(18-39)36-22-9-11-23(12-10-22)37-31-35-17-21-16-25(20-7-8-20)30(41)40(29(21)38-31)19-26-27(33)5-2-6-28(26)44(42)32-34-13-15-43-32;1-3-17-12-18-13-32-26(34-19-4-6-20(7-5-19)36(2)21-8-10-31-11-9-21)35-23(18)37(25(17)38)14-22-24(33-16-41-22)42(39,40)15-27(28,29)30;27-20-13-18(2-3-22(20)34-11-9-29-10-12-34)32-26-30-14-17-1-4-23(36)35(24(17)33-26)15-21-25(38-16-31-21)39(37)19-5-7-28-8-6-19/h2,5-6,9-13,15-17,20,24,36H,3-4,7-8,14,18-19H2,1H3,(H,35,37,38);1,4-7,12-13,16,21,31H,8-11,14-15H2,2H3,(H,32,34,35);1-8,13-14,16,29H,9-12,15H2,(H,30,32,33).

What are the key properties of 6-cyclopropyl-8-[[2-fluoro-6-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(2,2,2-trifluoroethylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(5-pyridin-4-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

6-cyclopropyl-8-[[2-fluoro-6-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(2,2,2-trifluoroethylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(5-pyridin-4-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1810.12 g/mol, XLogP of 12.42, 24 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-8-[[2-fluoro-6-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[[4-(2,2,2-trifluoroethylsulfonyl)-1,3-thiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(5-pyridin-4-ylsulfinyl-1,3-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 160819520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).