2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)-8-[[1-(1,3-thiazol-2-ylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(1-phenylethenyl)-8-[(4-propan-2-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylpiperidin-2-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-methylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)-8-[[2-(2,2,2-trifluoroethylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one

C120H126F4N34O13S7 — CID 158324995

About 2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)-8-[[1-(1,3-thiazol-2-ylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(1-phenylethenyl)-8-[(4-propan-2-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylpiperidin-2-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-methylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)-8-[[2-(2,2,2-trifluoroethylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one

2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)-8-[[1-(1,3-thiazol-2-ylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(1-phenylethenyl)-8-[(4-propan-2-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylpiperidin-2-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-methylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)-8-[[2-(2,2,2-trifluoroethylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158324995) has the molecular formula C120H126F4N34O13S7 and a molecular weight of 2553.01 g/mol. Its IUPAC name is 2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)-8-[[1-(1,3-thiazol-2-ylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(1-phenylethenyl)-8-[(4-propan-2-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylpiperidin-2-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-methylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)-8-[[2-(2,2,2-trifluoroethylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)-8-[[1-(1,3-thiazol-2-ylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(1-phenylethenyl)-8-[(4-propan-2-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylpiperidin-2-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-methylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)-8-[[2-(2,2,2-trifluoroethylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158324995
• Molecular Formula: C120H126F4N34O13S7
• Molecular Weight: 2553.01 g/mol
• Exact Mass: 2550.82
• IUPAC Name: 2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)-8-[[1-(1,3-thiazol-2-ylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(1-phenylethenyl)-8-[(4-propan-2-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylpiperidin-2-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-methylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)-8-[[2-(2,2,2-trifluoroethylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=C(c1ccccc1)c1cc2cnc(Nc3ccc(NC4CCCN(C)C4)cc3)nc2n(Cc2ocnc2S(=O)C(C)C)c1=O.CN1CCCCC1c1cc2cnc(Nc3ccc(N(C)C4CCNCC4)cc3)nc2n(Cc2cnoc2S(C)(=O)=O)c1=O.Cc1scnc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2nccn2S(=O)(=O)c2nccs2)c1=O.O=c1c(Nc2cccnc2)cc2cnc(Nc3ccc(C4CNCCS4)cc3)nc2n1Cc1ccnn1S(=O)(=O)CC(F)(F)F
• InChI: InChI=1S/C34H37N7O3S.C30H38N8O4S.C28H26F3N9O3S2.C28H25FN10O3S3/c1-22(2)45(43)32-30(44-21-36-32)20-41-31-25(17-29(33(41)42)23(3)24-9-6-5-7-10-24)18-35-34(39-31)38-27-14-12-26(13-15-27)37-28-11-8-16-40(4)19-28;1-36-15-5-4-6-26(36)25-16-20-17-32-30(34-22-7-9-23(10-8-22)37(2)24-11-13-31-14-12-24)35-27(20)38(28(25)39)19-21-18-33-42-29(21)43(3,40)41;29-28(30,31)17-45(42,43)40-22(7-9-35-40)16-39-25-19(12-23(26(39)41)36-21-2-1-8-32-14-21)13-34-27(38-25)37-20-5-3-18(4-6-20)24-15-33-10-11-44-24;1-17-24(34-16-44-17)20-12-18-14-33-27(35-19-2-3-22(21(29)13-19)37-8-4-30-5-9-37)36-25(18)38(26(20)40)15-23-31-6-10-39(23)45(41,42)28-32-7-11-43-28/h5-7,9-10,12-15,17-18,21-22,28,37H,3,8,11,16,19-20H2,1-2,4H3,(H,35,38,39);7-10,16-18,24,26,31H,4-6,11-15,19H2,1-3H3,(H,32,34,35);1-9,12-14,24,33,36H,10-11,15-17H2,(H,34,37,38);2-3,6-7,10-14,16,30H,4-5,8-9,15H2,1H3,(H,33,35,36)
• InChIKey: GPHKXBLYDTYMEV-UHFFFAOYSA-N
• XLogP: 16.47
• TPSA: 558.21 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 50
• Rotatable Bonds: 35
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2553.01
LogP ≤ 5	16.47
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)-8-[[1-(1,3-thiazol-2-ylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(1-phenylethenyl)-8-[(4-propan-2-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylpiperidin-2-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-methylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)-8-[[2-(2,2,2-trifluoroethylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)-8-[[1-(1,3-thiazol-2-ylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(1-phenylethenyl)-8-[(4-propan-2-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylpiperidin-2-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-methylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)-8-[[2-(2,2,2-trifluoroethylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 158324995) is 2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)-8-[[1-(1,3-thiazol-2-ylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(1-phenylethenyl)-8-[(4-propan-2-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylpiperidin-2-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-methylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)-8-[[2-(2,2,2-trifluoroethylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)-8-[[1-(1,3-thiazol-2-ylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(1-phenylethenyl)-8-[(4-propan-2-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylpiperidin-2-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-methylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)-8-[[2-(2,2,2-trifluoroethylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)-8-[[1-(1,3-thiazol-2-ylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(1-phenylethenyl)-8-[(4-propan-2-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylpiperidin-2-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-methylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)-8-[[2-(2,2,2-trifluoroethylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one is C=C(c1ccccc1)c1cc2cnc(Nc3ccc(NC4CCCN(C)C4)cc3)nc2n(Cc2ocnc2S(=O)C(C)C)c1=O.CN1CCCCC1c1cc2cnc(Nc3ccc(N(C)C4CCNCC4)cc3)nc2n(Cc2cnoc2S(C)(=O)=O)c1=O.Cc1scnc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2nccn2S(=O)(=O)c2nccs2)c1=O.O=c1c(Nc2cccnc2)cc2cnc(Nc3ccc(C4CNCCS4)cc3)nc2n1Cc1ccnn1S(=O)(=O)CC(F)(F)F.

What is the InChIKey of 2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)-8-[[1-(1,3-thiazol-2-ylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(1-phenylethenyl)-8-[(4-propan-2-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylpiperidin-2-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-methylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)-8-[[2-(2,2,2-trifluoroethylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is GPHKXBLYDTYMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O3S.C30H38N8O4S.C28H26F3N9O3S2.C28H25FN10O3S3/c1-22(2)45(43)32-30(44-21-36-32)20-41-31-25(17-29(33(41)42)23(3)24-9-6-5-7-10-24)18-35-34(39-31)38-27-14-12-26(13-15-27)37-28-11-8-16-40(4)19-28;1-36-15-5-4-6-26(36)25-16-20-17-32-30(34-22-7-9-23(10-8-22)37(2)24-11-13-31-14-12-24)35-27(20)38(28(25)39)19-21-18-33-42-29(21)43(3,40)41;29-28(30,31)17-45(42,43)40-22(7-9-35-40)16-39-25-19(12-23(26(39)41)36-21-2-1-8-32-14-21)13-34-27(38-25)37-20-5-3-18(4-6-20)24-15-33-10-11-44-24;1-17-24(34-16-44-17)20-12-18-14-33-27(35-19-2-3-22(21(29)13-19)37-8-4-30-5-9-37)36-25(18)38(26(20)40)15-23-31-6-10-39(23)45(41,42)28-32-7-11-43-28/h5-7,9-10,12-15,17-18,21-22,28,37H,3,8,11,16,19-20H2,1-2,4H3,(H,35,38,39);7-10,16-18,24,26,31H,4-6,11-15,19H2,1-3H3,(H,32,34,35);1-9,12-14,24,33,36H,10-11,15-17H2,(H,34,37,38);2-3,6-7,10-14,16,30H,4-5,8-9,15H2,1H3,(H,33,35,36).

What are the key properties of 2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)-8-[[1-(1,3-thiazol-2-ylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(1-phenylethenyl)-8-[(4-propan-2-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylpiperidin-2-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-methylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)-8-[[2-(2,2,2-trifluoroethylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)-8-[[1-(1,3-thiazol-2-ylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(1-phenylethenyl)-8-[(4-propan-2-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylpiperidin-2-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-methylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)-8-[[2-(2,2,2-trifluoroethylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2553.01 g/mol, XLogP of 16.47, 35 rotatable bonds, 9 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)-8-[[1-(1,3-thiazol-2-ylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-(1-phenylethenyl)-8-[(4-propan-2-ylsulfinyl-1,3-oxazol-5-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(1-methylpiperidin-2-yl)-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-[(5-methylsulfonyl-1,2-oxazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)-8-[[2-(2,2,2-trifluoroethylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158324995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).