8-[[4-(benzenesulfinyl)-1,3-oxazol-5-yl]methyl]-6-(2-chloro-4-methylphenyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(1-cyclopentylsulfonylimidazol-2-yl)methyl]-6-[(2-methylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[5-[2-(dimethylamino)ethylsulfonyl]-1,2-oxazol-4-yl]methyl]-2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one

C103H114ClN23O11S3 — CID 159480253

About 8-[[4-(benzenesulfinyl)-1,3-oxazol-5-yl]methyl]-6-(2-chloro-4-methylphenyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(1-cyclopentylsulfonylimidazol-2-yl)methyl]-6-[(2-methylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[5-[2-(dimethylamino)ethylsulfonyl]-1,2-oxazol-4-yl]methyl]-2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one

8-[[4-(benzenesulfinyl)-1,3-oxazol-5-yl]methyl]-6-(2-chloro-4-methylphenyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(1-cyclopentylsulfonylimidazol-2-yl)methyl]-6-[(2-methylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[5-[2-(dimethylamino)ethylsulfonyl]-1,2-oxazol-4-yl]methyl]-2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159480253) has the molecular formula C103H114ClN23O11S3 and a molecular weight of 1981.85 g/mol. Its IUPAC name is 8-[[4-(benzenesulfinyl)-1,3-oxazol-5-yl]methyl]-6-(2-chloro-4-methylphenyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(1-cyclopentylsulfonylimidazol-2-yl)methyl]-6-[(2-methylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[5-[2-(dimethylamino)ethylsulfonyl]-1,2-oxazol-4-yl]methyl]-2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[[4-(benzenesulfinyl)-1,3-oxazol-5-yl]methyl]-6-(2-chloro-4-methylphenyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(1-cyclopentylsulfonylimidazol-2-yl)methyl]-6-[(2-methylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[5-[2-(dimethylamino)ethylsulfonyl]-1,2-oxazol-4-yl]methyl]-2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159480253
• Molecular Formula: C103H114ClN23O11S3
• Molecular Weight: 1981.85 g/mol
• Exact Mass: 1979.79
• IUPAC Name: 8-[[4-(benzenesulfinyl)-1,3-oxazol-5-yl]methyl]-6-(2-chloro-4-methylphenyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(1-cyclopentylsulfonylimidazol-2-yl)methyl]-6-[(2-methylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[5-[2-(dimethylamino)ethylsulfonyl]-1,2-oxazol-4-yl]methyl]-2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=C(c1cc2cnc(Nc3ccc(N4CCNCC4)c(C)c3)nc2n(Cc2cnoc2S(=O)(=O)CCN(C)C)c1=O)C1CCOCC1.Cc1ccc(-c2cc3cnc(Nc4ccc(NC5CCCNC5)cc4)nc3n(Cc3ocnc3S(=O)c3ccccc3)c2=O)c(Cl)c1.Cc1ccccc1Cc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(Cc2nccn2S(=O)(=O)C2CCCC2)c1=O
• InChI: InChI=1S/C35H32ClN7O3S.C35H40N8O3S.C33H42N8O5S/c1-22-9-14-28(30(36)16-22)29-17-23-18-38-35(41-25-12-10-24(11-13-25)40-26-6-5-15-37-19-26)42-32(23)43(34(29)44)20-31-33(39-21-46-31)47(45)27-7-3-2-4-8-27;1-25-7-3-4-8-26(25)21-27-22-28-23-37-35(38-29-11-13-30(14-12-29)41-19-17-40(2)18-20-41)39-33(28)42(34(27)44)24-32-36-15-16-43(32)47(45,46)31-9-5-6-10-31;1-22-17-27(5-6-29(22)40-11-9-34-10-12-40)37-33-35-19-25-18-28(23(2)24-7-14-45-15-8-24)31(42)41(30(25)38-33)21-26-20-36-46-32(26)47(43,44)16-13-39(3)4/h2-4,7-14,16-18,21,26,37,40H,5-6,15,19-20H2,1H3,(H,38,41,42);3-4,7-8,11-16,22-23,31H,5-6,9-10,17-21,24H2,1-2H3,(H,37,38,39);5-6,17-20,24,34H,2,7-16,21H2,1,3-4H3,(H,35,37,38)
• InChIKey: LWXJGYNLUGHUTD-UHFFFAOYSA-N
• XLogP: 14.15
• TPSA: 392.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 29
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1981.85
LogP ≤ 5	14.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

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-[[4-(benzenesulfinyl)-1,3-oxazol-5-yl]methyl]-6-(2-chloro-4-methylphenyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(1-cyclopentylsulfonylimidazol-2-yl)methyl]-6-[(2-methylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[5-[2-(dimethylamino)ethylsulfonyl]-1,2-oxazol-4-yl]methyl]-2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[[4-(benzenesulfinyl)-1,3-oxazol-5-yl]methyl]-6-(2-chloro-4-methylphenyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(1-cyclopentylsulfonylimidazol-2-yl)methyl]-6-[(2-methylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[5-[2-(dimethylamino)ethylsulfonyl]-1,2-oxazol-4-yl]methyl]-2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one (CID 159480253) is 8-[[4-(benzenesulfinyl)-1,3-oxazol-5-yl]methyl]-6-(2-chloro-4-methylphenyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(1-cyclopentylsulfonylimidazol-2-yl)methyl]-6-[(2-methylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[5-[2-(dimethylamino)ethylsulfonyl]-1,2-oxazol-4-yl]methyl]-2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[[4-(benzenesulfinyl)-1,3-oxazol-5-yl]methyl]-6-(2-chloro-4-methylphenyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(1-cyclopentylsulfonylimidazol-2-yl)methyl]-6-[(2-methylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[5-[2-(dimethylamino)ethylsulfonyl]-1,2-oxazol-4-yl]methyl]-2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[[4-(benzenesulfinyl)-1,3-oxazol-5-yl]methyl]-6-(2-chloro-4-methylphenyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(1-cyclopentylsulfonylimidazol-2-yl)methyl]-6-[(2-methylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[5-[2-(dimethylamino)ethylsulfonyl]-1,2-oxazol-4-yl]methyl]-2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one is C=C(c1cc2cnc(Nc3ccc(N4CCNCC4)c(C)c3)nc2n(Cc2cnoc2S(=O)(=O)CCN(C)C)c1=O)C1CCOCC1.Cc1ccc(-c2cc3cnc(Nc4ccc(NC5CCCNC5)cc4)nc3n(Cc3ocnc3S(=O)c3ccccc3)c2=O)c(Cl)c1.Cc1ccccc1Cc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(Cc2nccn2S(=O)(=O)C2CCCC2)c1=O.

What is the InChIKey of 8-[[4-(benzenesulfinyl)-1,3-oxazol-5-yl]methyl]-6-(2-chloro-4-methylphenyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(1-cyclopentylsulfonylimidazol-2-yl)methyl]-6-[(2-methylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[5-[2-(dimethylamino)ethylsulfonyl]-1,2-oxazol-4-yl]methyl]-2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is LWXJGYNLUGHUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClN7O3S.C35H40N8O3S.C33H42N8O5S/c1-22-9-14-28(30(36)16-22)29-17-23-18-38-35(41-25-12-10-24(11-13-25)40-26-6-5-15-37-19-26)42-32(23)43(34(29)44)20-31-33(39-21-46-31)47(45)27-7-3-2-4-8-27;1-25-7-3-4-8-26(25)21-27-22-28-23-37-35(38-29-11-13-30(14-12-29)41-19-17-40(2)18-20-41)39-33(28)42(34(27)44)24-32-36-15-16-43(32)47(45,46)31-9-5-6-10-31;1-22-17-27(5-6-29(22)40-11-9-34-10-12-40)37-33-35-19-25-18-28(23(2)24-7-14-45-15-8-24)31(42)41(30(25)38-33)21-26-20-36-46-32(26)47(43,44)16-13-39(3)4/h2-4,7-14,16-18,21,26,37,40H,5-6,15,19-20H2,1H3,(H,38,41,42);3-4,7-8,11-16,22-23,31H,5-6,9-10,17-21,24H2,1-2H3,(H,37,38,39);5-6,17-20,24,34H,2,7-16,21H2,1,3-4H3,(H,35,37,38).

What are the key properties of 8-[[4-(benzenesulfinyl)-1,3-oxazol-5-yl]methyl]-6-(2-chloro-4-methylphenyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(1-cyclopentylsulfonylimidazol-2-yl)methyl]-6-[(2-methylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[5-[2-(dimethylamino)ethylsulfonyl]-1,2-oxazol-4-yl]methyl]-2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one?

8-[[4-(benzenesulfinyl)-1,3-oxazol-5-yl]methyl]-6-(2-chloro-4-methylphenyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(1-cyclopentylsulfonylimidazol-2-yl)methyl]-6-[(2-methylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[5-[2-(dimethylamino)ethylsulfonyl]-1,2-oxazol-4-yl]methyl]-2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1981.85 g/mol, XLogP of 14.15, 29 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-(benzenesulfinyl)-1,3-oxazol-5-yl]methyl]-6-(2-chloro-4-methylphenyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(1-cyclopentylsulfonylimidazol-2-yl)methyl]-6-[(2-methylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[[5-[2-(dimethylamino)ethylsulfonyl]-1,2-oxazol-4-yl]methyl]-2-(3-methyl-4-piperazin-1-ylanilino)-6-[1-(oxan-4-yl)ethenyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159480253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).