2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-methyl-6-piperidin-2-yl-3-pyridinyl)-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-cyclohexyl-3-methyl-2-pyridinyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[2-[methyl(methylsulfanyl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one;6-(6-cyclohexyl-4-methyl-3-pyridinyl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-thiazol-2-yl)phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;trihydrate

C140H167ClF5N31O9S4 — CID 160541180

About 2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-methyl-6-piperidin-2-yl-3-pyridinyl)-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-cyclohexyl-3-methyl-2-pyridinyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[2-[methyl(methylsulfanyl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one;6-(6-cyclohexyl-4-methyl-3-pyridinyl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-thiazol-2-yl)phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;trihydrate

2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-methyl-6-piperidin-2-yl-3-pyridinyl)-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-cyclohexyl-3-methyl-2-pyridinyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[2-[methyl(methylsulfanyl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one;6-(6-cyclohexyl-4-methyl-3-pyridinyl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-thiazol-2-yl)phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;trihydrate (PubChem CID 160541180) has the molecular formula C140H167ClF5N31O9S4 and a molecular weight of 2686.79 g/mol. Its IUPAC name is 2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-methyl-6-piperidin-2-yl-3-pyridinyl)-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-cyclohexyl-3-methyl-2-pyridinyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[2-[methyl(methylsulfanyl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one;6-(6-cyclohexyl-4-methyl-3-pyridinyl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-thiazol-2-yl)phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;trihydrate.

Molecular Properties

• Compound Name: 2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-methyl-6-piperidin-2-yl-3-pyridinyl)-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-cyclohexyl-3-methyl-2-pyridinyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[2-[methyl(methylsulfanyl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one;6-(6-cyclohexyl-4-methyl-3-pyridinyl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-thiazol-2-yl)phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;trihydrate
• PubChem CID: 160541180
• Molecular Formula: C140H167ClF5N31O9S4
• Molecular Weight: 2686.79 g/mol
• Exact Mass: 2684.21
• IUPAC Name: 2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-methyl-6-piperidin-2-yl-3-pyridinyl)-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-cyclohexyl-3-methyl-2-pyridinyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[2-[methyl(methylsulfanyl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one;6-(6-cyclohexyl-4-methyl-3-pyridinyl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-thiazol-2-yl)phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;trihydrate
• SMILES: CSN(C)CCn1c(=O)c(-c2ncc(C3CCCCC3)cc2C)cc2cnc(Nc3ccc(N4CCNC(C)C4)c(F)c3)nc21.Cc1cc(-c2nccs2)ccc1-c1cc2cnc(Nc3ccc(C4CN(C)CCS4)cc3)nc2n(CCN2CCOCC2)c1=O.Cc1cc(C2CCCCC2)ncc1-c1cc2cnc(Nc3ccc(N4CCNCC4C)c(F)c3)nc2n(Cc2ccccc2C(F)(F)F)c1=O.Cc1nc(C2CCCCN2)ccc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(C2CCN(S(C)=O)CC2)c1=O.O.O.O
• InChI: InChI=1S/C38H39F4N7O.C34H42ClN9O2S.C34H43FN8OS.C34H37N7O2S2.3H2O/c1-23-16-33(25-8-4-3-5-9-25)44-21-30(23)29-17-27-20-45-37(46-28-12-13-34(32(39)18-28)48-15-14-43-19-24(48)2)47-35(27)49(36(29)50)22-26-10-6-7-11-31(26)38(40,41)42;1-22-26(7-8-30(39-22)29-5-3-4-12-37-29)27-19-23-21-38-34(40-24-6-9-31(28(35)20-24)42-17-13-36-14-18-42)41-32(23)44(33(27)45)25-10-15-43(16-11-25)47(2)46;1-22-16-25(24-8-6-5-7-9-24)19-37-31(22)28-17-26-20-38-34(40-32(26)43(33(28)44)15-14-41(3)45-4)39-27-10-11-30(29(35)18-27)42-13-12-36-23(2)21-42;1-23-19-25(32-35-9-17-45-32)5-8-28(23)29-20-26-21-36-34(37-27-6-3-24(4-7-27)30-22-39(2)14-18-44-30)38-31(26)41(33(29)42)11-10-40-12-15-43-16-13-40;;;/h6-7,10-13,16-18,20-21,24-25,43H,3-5,8-9,14-15,19,22H2,1-2H3,(H,45,46,47);6-9,19-21,25,29,36-37H,3-5,10-18H2,1-2H3,(H,38,40,41);10-11,16-20,23-24,36H,5-9,12-15,21H2,1-4H3,(H,38,39,40);3-9,17,19-21,30H,10-16,18,22H2,1-2H3,(H,36,37,38);3*1H2
• InChIKey: YSLGLNBPAZYFJG-UHFFFAOYSA-N
• XLogP: 21.98
• TPSA: 482.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 39
• Rotatable Bonds: 31
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2686.79
LogP ≤ 5	21.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-methyl-6-piperidin-2-yl-3-pyridinyl)-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-cyclohexyl-3-methyl-2-pyridinyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[2-[methyl(methylsulfanyl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one;6-(6-cyclohexyl-4-methyl-3-pyridinyl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-thiazol-2-yl)phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;trihydrate?

The IUPAC name of 2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-methyl-6-piperidin-2-yl-3-pyridinyl)-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-cyclohexyl-3-methyl-2-pyridinyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[2-[methyl(methylsulfanyl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one;6-(6-cyclohexyl-4-methyl-3-pyridinyl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-thiazol-2-yl)phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;trihydrate (CID 160541180) is 2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-methyl-6-piperidin-2-yl-3-pyridinyl)-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-cyclohexyl-3-methyl-2-pyridinyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[2-[methyl(methylsulfanyl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one;6-(6-cyclohexyl-4-methyl-3-pyridinyl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-thiazol-2-yl)phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;trihydrate.

What is the SMILES notation for 2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-methyl-6-piperidin-2-yl-3-pyridinyl)-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-cyclohexyl-3-methyl-2-pyridinyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[2-[methyl(methylsulfanyl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one;6-(6-cyclohexyl-4-methyl-3-pyridinyl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-thiazol-2-yl)phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;trihydrate?

The canonical SMILES for 2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-methyl-6-piperidin-2-yl-3-pyridinyl)-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-cyclohexyl-3-methyl-2-pyridinyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[2-[methyl(methylsulfanyl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one;6-(6-cyclohexyl-4-methyl-3-pyridinyl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-thiazol-2-yl)phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;trihydrate is CSN(C)CCn1c(=O)c(-c2ncc(C3CCCCC3)cc2C)cc2cnc(Nc3ccc(N4CCNC(C)C4)c(F)c3)nc21.Cc1cc(-c2nccs2)ccc1-c1cc2cnc(Nc3ccc(C4CN(C)CCS4)cc3)nc2n(CCN2CCOCC2)c1=O.Cc1cc(C2CCCCC2)ncc1-c1cc2cnc(Nc3ccc(N4CCNCC4C)c(F)c3)nc2n(Cc2ccccc2C(F)(F)F)c1=O.Cc1nc(C2CCCCN2)ccc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(C2CCN(S(C)=O)CC2)c1=O.O.O.O.

What is the InChIKey of 2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-methyl-6-piperidin-2-yl-3-pyridinyl)-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-cyclohexyl-3-methyl-2-pyridinyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[2-[methyl(methylsulfanyl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one;6-(6-cyclohexyl-4-methyl-3-pyridinyl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-thiazol-2-yl)phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;trihydrate?

The InChIKey is YSLGLNBPAZYFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F4N7O.C34H42ClN9O2S.C34H43FN8OS.C34H37N7O2S2.3H2O/c1-23-16-33(25-8-4-3-5-9-25)44-21-30(23)29-17-27-20-45-37(46-28-12-13-34(32(39)18-28)48-15-14-43-19-24(48)2)47-35(27)49(36(29)50)22-26-10-6-7-11-31(26)38(40,41)42;1-22-26(7-8-30(39-22)29-5-3-4-12-37-29)27-19-23-21-38-34(40-24-6-9-31(28(35)20-24)42-17-13-36-14-18-42)41-32(23)44(33(27)45)25-10-15-43(16-11-25)47(2)46;1-22-16-25(24-8-6-5-7-9-24)19-37-31(22)28-17-26-20-38-34(40-32(26)43(33(28)44)15-14-41(3)45-4)39-27-10-11-30(29(35)18-27)42-13-12-36-23(2)21-42;1-23-19-25(32-35-9-17-45-32)5-8-28(23)29-20-26-21-36-34(37-27-6-3-24(4-7-27)30-22-39(2)14-18-44-30)38-31(26)41(33(29)42)11-10-40-12-15-43-16-13-40;;;/h6-7,10-13,16-18,20-21,24-25,43H,3-5,8-9,14-15,19,22H2,1-2H3,(H,45,46,47);6-9,19-21,25,29,36-37H,3-5,10-18H2,1-2H3,(H,38,40,41);10-11,16-20,23-24,36H,5-9,12-15,21H2,1-4H3,(H,38,39,40);3-9,17,19-21,30H,10-16,18,22H2,1-2H3,(H,36,37,38);3*1H2.

What are the key properties of 2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-methyl-6-piperidin-2-yl-3-pyridinyl)-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-cyclohexyl-3-methyl-2-pyridinyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[2-[methyl(methylsulfanyl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one;6-(6-cyclohexyl-4-methyl-3-pyridinyl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-thiazol-2-yl)phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;trihydrate?

2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-methyl-6-piperidin-2-yl-3-pyridinyl)-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-cyclohexyl-3-methyl-2-pyridinyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[2-[methyl(methylsulfanyl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one;6-(6-cyclohexyl-4-methyl-3-pyridinyl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-thiazol-2-yl)phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;trihydrate has a molecular weight of 2686.79 g/mol, XLogP of 21.98, 31 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-4-piperazin-1-ylanilino)-6-(2-methyl-6-piperidin-2-yl-3-pyridinyl)-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-cyclohexyl-3-methyl-2-pyridinyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-[2-[methyl(methylsulfanyl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one;6-(6-cyclohexyl-4-methyl-3-pyridinyl)-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-thiazol-2-yl)phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;trihydrate is sourced from PubChem (CID 160541180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).