8-[[3-(benzenesulfinyl)thiophen-2-yl]methyl]-6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopentylsulfinyl-1-methyltriazol-4-yl)methyl]-6-(2-methylphenyl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethylsulfonyl]thiophen-3-yl]methyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(1-methylpiperidin-2-yl)-8-[(5-pyridin-4-ylsulfonyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

C134H144FN31O12S9 — CID 161320151

About 8-[[3-(benzenesulfinyl)thiophen-2-yl]methyl]-6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopentylsulfinyl-1-methyltriazol-4-yl)methyl]-6-(2-methylphenyl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethylsulfonyl]thiophen-3-yl]methyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(1-methylpiperidin-2-yl)-8-[(5-pyridin-4-ylsulfonyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

8-[[3-(benzenesulfinyl)thiophen-2-yl]methyl]-6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopentylsulfinyl-1-methyltriazol-4-yl)methyl]-6-(2-methylphenyl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethylsulfonyl]thiophen-3-yl]methyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(1-methylpiperidin-2-yl)-8-[(5-pyridin-4-ylsulfonyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 161320151) has the molecular formula C134H144FN31O12S9 and a molecular weight of 2688.43 g/mol. Its IUPAC name is 8-[[3-(benzenesulfinyl)thiophen-2-yl]methyl]-6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopentylsulfinyl-1-methyltriazol-4-yl)methyl]-6-(2-methylphenyl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethylsulfonyl]thiophen-3-yl]methyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(1-methylpiperidin-2-yl)-8-[(5-pyridin-4-ylsulfonyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[[3-(benzenesulfinyl)thiophen-2-yl]methyl]-6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopentylsulfinyl-1-methyltriazol-4-yl)methyl]-6-(2-methylphenyl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethylsulfonyl]thiophen-3-yl]methyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(1-methylpiperidin-2-yl)-8-[(5-pyridin-4-ylsulfonyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 161320151
• Molecular Formula: C134H144FN31O12S9
• Molecular Weight: 2688.43 g/mol
• Exact Mass: 2685.91
• IUPAC Name: 8-[[3-(benzenesulfinyl)thiophen-2-yl]methyl]-6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopentylsulfinyl-1-methyltriazol-4-yl)methyl]-6-(2-methylphenyl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethylsulfonyl]thiophen-3-yl]methyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(1-methylpiperidin-2-yl)-8-[(5-pyridin-4-ylsulfonyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC1CN(c2ccc(Nc3ncc4cc(C5CCCCN5C)c(=O)n(Cc5cnsc5S(=O)(=O)c5ccncc5)c4n3)cc2F)CCN1.CN(C)CCS(=O)(=O)c1sccc1Cn1c(=O)c(Nc2cccnc2)cc2cnc(Nc3ccc(OC4CCN(C)CC4)cc3)nc21.Cc1ccccc1-c1cc2cnc(Nc3ccc(OC4CCCN(C)C4)cc3)nc2n(Cc2nnn(C)c2S(=O)C2CCCC2)c1=O.Cc1scnc1-c1cc2cnc(Nc3ccc(C4CN(C)CCS4)cc3)nc2n(Cc2sccc2S(=O)c2ccccc2)c1=O
• InChI: InChI=1S/C35H40N8O3S.C33H36FN9O3S2.C33H38N8O4S2.C33H30N6O2S4/c1-23-9-4-7-13-29(23)30-19-24-20-36-35(37-25-14-16-26(17-15-25)46-27-10-8-18-41(2)21-27)38-32(24)43(33(30)44)22-31-34(42(3)40-39-31)47(45)28-11-5-6-12-28;1-21-19-42(14-12-36-21)29-7-6-24(16-27(29)34)39-33-37-17-22-15-26(28-5-3-4-13-41(28)2)31(44)43(30(22)40-33)20-23-18-38-47-32(23)48(45,46)25-8-10-35-11-9-25;1-39(2)16-18-47(43,44)32-23(12-17-46-32)22-41-30-24(19-29(31(41)42)36-26-5-4-13-34-21-26)20-35-33(38-30)37-25-6-8-27(9-7-25)45-28-10-14-40(3)15-11-28;1-21-30(35-20-44-21)26-16-23-17-34-33(36-24-10-8-22(9-11-24)27-18-38(2)13-15-43-27)37-31(23)39(32(26)40)19-28-29(12-14-42-28)45(41)25-6-4-3-5-7-25/h4,7,9,13-17,19-20,27-28H,5-6,8,10-12,18,21-22H2,1-3H3,(H,36,37,38);6-11,15-18,21,28,36H,3-5,12-14,19-20H2,1-2H3,(H,37,39,40);4-9,12-13,17,19-21,28,36H,10-11,14-16,18,22H2,1-3H3,(H,35,37,38);3-12,14,16-17,20,27H,13,15,18-19H2,1-2H3,(H,34,36,37)
• InChIKey: VKAMSUHVUJWBSY-UHFFFAOYSA-N
• XLogP: 21.13
• TPSA: 485.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 48
• Rotatable Bonds: 37
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2688.43
LogP ≤ 5	21.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[[3-(benzenesulfinyl)thiophen-2-yl]methyl]-6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopentylsulfinyl-1-methyltriazol-4-yl)methyl]-6-(2-methylphenyl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethylsulfonyl]thiophen-3-yl]methyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(1-methylpiperidin-2-yl)-8-[(5-pyridin-4-ylsulfonyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[[3-(benzenesulfinyl)thiophen-2-yl]methyl]-6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopentylsulfinyl-1-methyltriazol-4-yl)methyl]-6-(2-methylphenyl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethylsulfonyl]thiophen-3-yl]methyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(1-methylpiperidin-2-yl)-8-[(5-pyridin-4-ylsulfonyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (CID 161320151) is 8-[[3-(benzenesulfinyl)thiophen-2-yl]methyl]-6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopentylsulfinyl-1-methyltriazol-4-yl)methyl]-6-(2-methylphenyl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethylsulfonyl]thiophen-3-yl]methyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(1-methylpiperidin-2-yl)-8-[(5-pyridin-4-ylsulfonyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[[3-(benzenesulfinyl)thiophen-2-yl]methyl]-6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopentylsulfinyl-1-methyltriazol-4-yl)methyl]-6-(2-methylphenyl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethylsulfonyl]thiophen-3-yl]methyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(1-methylpiperidin-2-yl)-8-[(5-pyridin-4-ylsulfonyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[[3-(benzenesulfinyl)thiophen-2-yl]methyl]-6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopentylsulfinyl-1-methyltriazol-4-yl)methyl]-6-(2-methylphenyl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethylsulfonyl]thiophen-3-yl]methyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(1-methylpiperidin-2-yl)-8-[(5-pyridin-4-ylsulfonyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is CC1CN(c2ccc(Nc3ncc4cc(C5CCCCN5C)c(=O)n(Cc5cnsc5S(=O)(=O)c5ccncc5)c4n3)cc2F)CCN1.CN(C)CCS(=O)(=O)c1sccc1Cn1c(=O)c(Nc2cccnc2)cc2cnc(Nc3ccc(OC4CCN(C)CC4)cc3)nc21.Cc1ccccc1-c1cc2cnc(Nc3ccc(OC4CCCN(C)C4)cc3)nc2n(Cc2nnn(C)c2S(=O)C2CCCC2)c1=O.Cc1scnc1-c1cc2cnc(Nc3ccc(C4CN(C)CCS4)cc3)nc2n(Cc2sccc2S(=O)c2ccccc2)c1=O.

What is the InChIKey of 8-[[3-(benzenesulfinyl)thiophen-2-yl]methyl]-6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopentylsulfinyl-1-methyltriazol-4-yl)methyl]-6-(2-methylphenyl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethylsulfonyl]thiophen-3-yl]methyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(1-methylpiperidin-2-yl)-8-[(5-pyridin-4-ylsulfonyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is VKAMSUHVUJWBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N8O3S.C33H36FN9O3S2.C33H38N8O4S2.C33H30N6O2S4/c1-23-9-4-7-13-29(23)30-19-24-20-36-35(37-25-14-16-26(17-15-25)46-27-10-8-18-41(2)21-27)38-32(24)43(33(30)44)22-31-34(42(3)40-39-31)47(45)28-11-5-6-12-28;1-21-19-42(14-12-36-21)29-7-6-24(16-27(29)34)39-33-37-17-22-15-26(28-5-3-4-13-41(28)2)31(44)43(30(22)40-33)20-23-18-38-47-32(23)48(45,46)25-8-10-35-11-9-25;1-39(2)16-18-47(43,44)32-23(12-17-46-32)22-41-30-24(19-29(31(41)42)36-26-5-4-13-34-21-26)20-35-33(38-30)37-25-6-8-27(9-7-25)45-28-10-14-40(3)15-11-28;1-21-30(35-20-44-21)26-16-23-17-34-33(36-24-10-8-22(9-11-24)27-18-38(2)13-15-43-27)37-31(23)39(32(26)40)19-28-29(12-14-42-28)45(41)25-6-4-3-5-7-25/h4,7,9,13-17,19-20,27-28H,5-6,8,10-12,18,21-22H2,1-3H3,(H,36,37,38);6-11,15-18,21,28,36H,3-5,12-14,19-20H2,1-2H3,(H,37,39,40);4-9,12-13,17,19-21,28,36H,10-11,14-16,18,22H2,1-3H3,(H,35,37,38);3-12,14,16-17,20,27H,13,15,18-19H2,1-2H3,(H,34,36,37).

What are the key properties of 8-[[3-(benzenesulfinyl)thiophen-2-yl]methyl]-6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopentylsulfinyl-1-methyltriazol-4-yl)methyl]-6-(2-methylphenyl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethylsulfonyl]thiophen-3-yl]methyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(1-methylpiperidin-2-yl)-8-[(5-pyridin-4-ylsulfonyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

8-[[3-(benzenesulfinyl)thiophen-2-yl]methyl]-6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopentylsulfinyl-1-methyltriazol-4-yl)methyl]-6-(2-methylphenyl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethylsulfonyl]thiophen-3-yl]methyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(1-methylpiperidin-2-yl)-8-[(5-pyridin-4-ylsulfonyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2688.43 g/mol, XLogP of 21.13, 37 rotatable bonds, 6 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[3-(benzenesulfinyl)thiophen-2-yl]methyl]-6-(5-methyl-1,3-thiazol-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(5-cyclopentylsulfinyl-1-methyltriazol-4-yl)methyl]-6-(2-methylphenyl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethylsulfonyl]thiophen-3-yl]methyl]-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(1-methylpiperidin-2-yl)-8-[(5-pyridin-4-ylsulfonyl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 161320151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).