6-(2-methylphenyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(3-pyridin-4-ylsulfonyl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(piperidin-4-ylamino)anilino]-8-[[5-(1,3-thiazol-2-ylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-3-ylamino)anilino]-6-(pyridin-3-ylamino)-8-[[2-(2,2,2-trifluoroethylsulfinyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C97H92F3N27O8S5 — CID 159099033

About 6-(2-methylphenyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(3-pyridin-4-ylsulfonyl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(piperidin-4-ylamino)anilino]-8-[[5-(1,3-thiazol-2-ylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-3-ylamino)anilino]-6-(pyridin-3-ylamino)-8-[[2-(2,2,2-trifluoroethylsulfinyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one

6-(2-methylphenyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(3-pyridin-4-ylsulfonyl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(piperidin-4-ylamino)anilino]-8-[[5-(1,3-thiazol-2-ylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-3-ylamino)anilino]-6-(pyridin-3-ylamino)-8-[[2-(2,2,2-trifluoroethylsulfinyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159099033) has the molecular formula C97H92F3N27O8S5 and a molecular weight of 1981.31 g/mol. Its IUPAC name is 6-(2-methylphenyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(3-pyridin-4-ylsulfonyl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(piperidin-4-ylamino)anilino]-8-[[5-(1,3-thiazol-2-ylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-3-ylamino)anilino]-6-(pyridin-3-ylamino)-8-[[2-(2,2,2-trifluoroethylsulfinyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2-methylphenyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(3-pyridin-4-ylsulfonyl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(piperidin-4-ylamino)anilino]-8-[[5-(1,3-thiazol-2-ylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-3-ylamino)anilino]-6-(pyridin-3-ylamino)-8-[[2-(2,2,2-trifluoroethylsulfinyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159099033
• Molecular Formula: C97H92F3N27O8S5
• Molecular Weight: 1981.31 g/mol
• Exact Mass: 1979.62
• IUPAC Name: 6-(2-methylphenyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(3-pyridin-4-ylsulfonyl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(piperidin-4-ylamino)anilino]-8-[[5-(1,3-thiazol-2-ylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-3-ylamino)anilino]-6-(pyridin-3-ylamino)-8-[[2-(2,2,2-trifluoroethylsulfinyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1ccccc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(C)c3)nc2n(Cc2ncccc2S(=O)(=O)c2ccncc2)c1=O.Cc1scnc1-c1cc2cnc(Nc3ccc(NC4CCNCC4)cc3)nc2n(Cc2cnncc2S(=O)(=O)c2nccs2)c1=O.O=c1c(Nc2cccnc2)cc2cnc(Nc3ccc(NC4CCCNC4)cc3)nc2n1Cc1cccnc1S(=O)CC(F)(F)F
• InChI: InChI=1S/C36H34N8O3S.C31H30F3N9O2S.C30H28N10O3S3/c1-24-6-3-4-7-29(24)30-21-26-22-40-36(41-27-9-10-32(25(2)20-27)43-18-16-38-17-19-43)42-34(26)44(35(30)45)23-31-33(8-5-13-39-31)48(46,47)28-11-14-37-15-12-28;32-31(33,34)19-46(45)28-20(4-1-13-37-28)18-43-27-21(14-26(29(43)44)40-25-6-3-12-36-17-25)15-38-30(42-27)41-23-9-7-22(8-10-23)39-24-5-2-11-35-16-24;1-18-26(34-17-45-18)24-12-19-13-33-29(38-22-4-2-21(3-5-22)37-23-6-8-31-9-7-23)39-27(19)40(28(24)41)16-20-14-35-36-15-25(20)46(42,43)30-32-10-11-44-30/h3-15,20-22,38H,16-19,23H2,1-2H3,(H,40,41,42);1,3-4,6-10,12-15,17,24,35,39-40H,2,5,11,16,18-19H2,(H,38,41,42);2-5,10-15,17,23,31,37H,6-9,16H2,1H3,(H,33,38,39)
• InChIKey: KDARNVAKFYQNGT-UHFFFAOYSA-N
• XLogP: 14.11
• TPSA: 443.32 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 37
• Rotatable Bonds: 27
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1981.31
LogP ≤ 5	14.11
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylphenyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(3-pyridin-4-ylsulfonyl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(piperidin-4-ylamino)anilino]-8-[[5-(1,3-thiazol-2-ylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-3-ylamino)anilino]-6-(pyridin-3-ylamino)-8-[[2-(2,2,2-trifluoroethylsulfinyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2-methylphenyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(3-pyridin-4-ylsulfonyl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(piperidin-4-ylamino)anilino]-8-[[5-(1,3-thiazol-2-ylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-3-ylamino)anilino]-6-(pyridin-3-ylamino)-8-[[2-(2,2,2-trifluoroethylsulfinyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 159099033) is 6-(2-methylphenyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(3-pyridin-4-ylsulfonyl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(piperidin-4-ylamino)anilino]-8-[[5-(1,3-thiazol-2-ylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-3-ylamino)anilino]-6-(pyridin-3-ylamino)-8-[[2-(2,2,2-trifluoroethylsulfinyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(2-methylphenyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(3-pyridin-4-ylsulfonyl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(piperidin-4-ylamino)anilino]-8-[[5-(1,3-thiazol-2-ylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-3-ylamino)anilino]-6-(pyridin-3-ylamino)-8-[[2-(2,2,2-trifluoroethylsulfinyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(2-methylphenyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(3-pyridin-4-ylsulfonyl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(piperidin-4-ylamino)anilino]-8-[[5-(1,3-thiazol-2-ylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-3-ylamino)anilino]-6-(pyridin-3-ylamino)-8-[[2-(2,2,2-trifluoroethylsulfinyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one is Cc1ccccc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(C)c3)nc2n(Cc2ncccc2S(=O)(=O)c2ccncc2)c1=O.Cc1scnc1-c1cc2cnc(Nc3ccc(NC4CCNCC4)cc3)nc2n(Cc2cnncc2S(=O)(=O)c2nccs2)c1=O.O=c1c(Nc2cccnc2)cc2cnc(Nc3ccc(NC4CCCNC4)cc3)nc2n1Cc1cccnc1S(=O)CC(F)(F)F.

What is the InChIKey of 6-(2-methylphenyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(3-pyridin-4-ylsulfonyl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(piperidin-4-ylamino)anilino]-8-[[5-(1,3-thiazol-2-ylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-3-ylamino)anilino]-6-(pyridin-3-ylamino)-8-[[2-(2,2,2-trifluoroethylsulfinyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is KDARNVAKFYQNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N8O3S.C31H30F3N9O2S.C30H28N10O3S3/c1-24-6-3-4-7-29(24)30-21-26-22-40-36(41-27-9-10-32(25(2)20-27)43-18-16-38-17-19-43)42-34(26)44(35(30)45)23-31-33(8-5-13-39-31)48(46,47)28-11-14-37-15-12-28;32-31(33,34)19-46(45)28-20(4-1-13-37-28)18-43-27-21(14-26(29(43)44)40-25-6-3-12-36-17-25)15-38-30(42-27)41-23-9-7-22(8-10-23)39-24-5-2-11-35-16-24;1-18-26(34-17-45-18)24-12-19-13-33-29(38-22-4-2-21(3-5-22)37-23-6-8-31-9-7-23)39-27(19)40(28(24)41)16-20-14-35-36-15-25(20)46(42,43)30-32-10-11-44-30/h3-15,20-22,38H,16-19,23H2,1-2H3,(H,40,41,42);1,3-4,6-10,12-15,17,24,35,39-40H,2,5,11,16,18-19H2,(H,38,41,42);2-5,10-15,17,23,31,37H,6-9,16H2,1H3,(H,33,38,39).

What are the key properties of 6-(2-methylphenyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(3-pyridin-4-ylsulfonyl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(piperidin-4-ylamino)anilino]-8-[[5-(1,3-thiazol-2-ylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-3-ylamino)anilino]-6-(pyridin-3-ylamino)-8-[[2-(2,2,2-trifluoroethylsulfinyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

6-(2-methylphenyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(3-pyridin-4-ylsulfonyl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(piperidin-4-ylamino)anilino]-8-[[5-(1,3-thiazol-2-ylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-3-ylamino)anilino]-6-(pyridin-3-ylamino)-8-[[2-(2,2,2-trifluoroethylsulfinyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1981.31 g/mol, XLogP of 14.11, 27 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-methylphenyl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-[(3-pyridin-4-ylsulfonyl-2-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(piperidin-4-ylamino)anilino]-8-[[5-(1,3-thiazol-2-ylsulfonyl)pyridazin-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-(piperidin-3-ylamino)anilino]-6-(pyridin-3-ylamino)-8-[[2-(2,2,2-trifluoroethylsulfinyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159099033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).