8-[[4-(benzenesulfinyl)phenyl]methyl]-6-(1-methylpiperidin-2-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-phenylethenyl)-2-(4-piperidin-4-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfonyl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C106H102F3N19O7S4 — CID 159129328

About 8-[[4-(benzenesulfinyl)phenyl]methyl]-6-(1-methylpiperidin-2-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-phenylethenyl)-2-(4-piperidin-4-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfonyl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one

8-[[4-(benzenesulfinyl)phenyl]methyl]-6-(1-methylpiperidin-2-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-phenylethenyl)-2-(4-piperidin-4-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfonyl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159129328) has the molecular formula C106H102F3N19O7S4 and a molecular weight of 1939.37 g/mol. Its IUPAC name is 8-[[4-(benzenesulfinyl)phenyl]methyl]-6-(1-methylpiperidin-2-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-phenylethenyl)-2-(4-piperidin-4-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfonyl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[[4-(benzenesulfinyl)phenyl]methyl]-6-(1-methylpiperidin-2-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-phenylethenyl)-2-(4-piperidin-4-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfonyl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159129328
• Molecular Formula: C106H102F3N19O7S4
• Molecular Weight: 1939.37 g/mol
• Exact Mass: 1937.70
• IUPAC Name: 8-[[4-(benzenesulfinyl)phenyl]methyl]-6-(1-methylpiperidin-2-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-phenylethenyl)-2-(4-piperidin-4-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfonyl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=C(c1ccccc1)c1cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc2n(Cc2ccncc2S(=O)(=O)CC(F)(F)F)c1=O.CN1CCC(c2ccc(Nc3ncc4cc(N(C)c5ccccc5)c(=O)n(Cc5ccccc5S(=O)c5nccs5)c4n3)cc2)C1.CN1CCCCC1c1cc2cnc(Nc3ccc(C4=CCNCC4)cc3)nc2n(Cc2ccc(S(=O)c3ccccc3)cc2)c1=O
• InChI: InChI=1S/C37H38N6O2S.C35H33N7O2S2.C34H31F3N6O3S/c1-42-22-6-5-9-34(42)33-23-29-24-39-37(40-30-14-12-27(13-15-30)28-18-20-38-21-19-28)41-35(29)43(36(33)44)25-26-10-16-32(17-11-26)46(45)31-7-3-2-4-8-31;1-40-18-16-25(22-40)24-12-14-28(15-13-24)38-34-37-21-27-20-30(41(2)29-9-4-3-5-10-29)33(43)42(32(27)39-34)23-26-8-6-7-11-31(26)46(44)35-36-17-19-45-35;1-22(23-5-3-2-4-6-23)29-17-27-18-40-33(41-28-9-7-24(8-10-28)25-11-14-38-15-12-25)42-31(27)43(32(29)44)20-26-13-16-39-19-30(26)47(45,46)21-34(35,36)37/h2-4,7-8,10-18,23-24,34,38H,5-6,9,19-22,25H2,1H3,(H,39,40,41);3-15,17,19-21,25H,16,18,22-23H2,1-2H3,(H,37,38,39);2-10,13,16-19,25,38H,1,11-12,14-15,20-21H2,(H,40,41,42)
• InChIKey: KGRIEFZGDDFBBK-UHFFFAOYSA-N
• XLogP: 18.52
• TPSA: 307.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 26
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1939.37
LogP ≤ 5	18.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(benzenesulfinyl)phenyl]methyl]-6-(1-methylpiperidin-2-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-phenylethenyl)-2-(4-piperidin-4-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfonyl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[[4-(benzenesulfinyl)phenyl]methyl]-6-(1-methylpiperidin-2-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-phenylethenyl)-2-(4-piperidin-4-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfonyl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 159129328) is 8-[[4-(benzenesulfinyl)phenyl]methyl]-6-(1-methylpiperidin-2-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-phenylethenyl)-2-(4-piperidin-4-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfonyl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[[4-(benzenesulfinyl)phenyl]methyl]-6-(1-methylpiperidin-2-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-phenylethenyl)-2-(4-piperidin-4-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfonyl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[[4-(benzenesulfinyl)phenyl]methyl]-6-(1-methylpiperidin-2-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-phenylethenyl)-2-(4-piperidin-4-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfonyl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one is C=C(c1ccccc1)c1cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc2n(Cc2ccncc2S(=O)(=O)CC(F)(F)F)c1=O.CN1CCC(c2ccc(Nc3ncc4cc(N(C)c5ccccc5)c(=O)n(Cc5ccccc5S(=O)c5nccs5)c4n3)cc2)C1.CN1CCCCC1c1cc2cnc(Nc3ccc(C4=CCNCC4)cc3)nc2n(Cc2ccc(S(=O)c3ccccc3)cc2)c1=O.

What is the InChIKey of 8-[[4-(benzenesulfinyl)phenyl]methyl]-6-(1-methylpiperidin-2-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-phenylethenyl)-2-(4-piperidin-4-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfonyl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is KGRIEFZGDDFBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N6O2S.C35H33N7O2S2.C34H31F3N6O3S/c1-42-22-6-5-9-34(42)33-23-29-24-39-37(40-30-14-12-27(13-15-30)28-18-20-38-21-19-28)41-35(29)43(36(33)44)25-26-10-16-32(17-11-26)46(45)31-7-3-2-4-8-31;1-40-18-16-25(22-40)24-12-14-28(15-13-24)38-34-37-21-27-20-30(41(2)29-9-4-3-5-10-29)33(43)42(32(27)39-34)23-26-8-6-7-11-31(26)46(44)35-36-17-19-45-35;1-22(23-5-3-2-4-6-23)29-17-27-18-40-33(41-28-9-7-24(8-10-28)25-11-14-38-15-12-25)42-31(27)43(32(29)44)20-26-13-16-39-19-30(26)47(45,46)21-34(35,36)37/h2-4,7-8,10-18,23-24,34,38H,5-6,9,19-22,25H2,1H3,(H,39,40,41);3-15,17,19-21,25H,16,18,22-23H2,1-2H3,(H,37,38,39);2-10,13,16-19,25,38H,1,11-12,14-15,20-21H2,(H,40,41,42).

What are the key properties of 8-[[4-(benzenesulfinyl)phenyl]methyl]-6-(1-methylpiperidin-2-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-phenylethenyl)-2-(4-piperidin-4-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfonyl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

8-[[4-(benzenesulfinyl)phenyl]methyl]-6-(1-methylpiperidin-2-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-phenylethenyl)-2-(4-piperidin-4-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfonyl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1939.37 g/mol, XLogP of 18.52, 26 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-(benzenesulfinyl)phenyl]methyl]-6-(1-methylpiperidin-2-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[[2-(1,3-thiazol-2-ylsulfinyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-phenylethenyl)-2-(4-piperidin-4-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfonyl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159129328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).