8-cyclopentyl-6-[2,6-dichloro-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[3-(1-methylpiperidin-4-yl)sulfonylphenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-(2-methylsulfonylphenyl)-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[1-(oxan-4-ylsulfonyl)imidazol-2-yl]-8-(oxolan-3-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one

C127H138Cl2FN27O14S6 — CID 158118290

About 8-cyclopentyl-6-[2,6-dichloro-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[3-(1-methylpiperidin-4-yl)sulfonylphenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-(2-methylsulfonylphenyl)-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[1-(oxan-4-ylsulfonyl)imidazol-2-yl]-8-(oxolan-3-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one

8-cyclopentyl-6-[2,6-dichloro-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[3-(1-methylpiperidin-4-yl)sulfonylphenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-(2-methylsulfonylphenyl)-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[1-(oxan-4-ylsulfonyl)imidazol-2-yl]-8-(oxolan-3-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158118290) has the molecular formula C127H138Cl2FN27O14S6 and a molecular weight of 2548.98 g/mol. Its IUPAC name is 8-cyclopentyl-6-[2,6-dichloro-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[3-(1-methylpiperidin-4-yl)sulfonylphenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-(2-methylsulfonylphenyl)-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[1-(oxan-4-ylsulfonyl)imidazol-2-yl]-8-(oxolan-3-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-cyclopentyl-6-[2,6-dichloro-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[3-(1-methylpiperidin-4-yl)sulfonylphenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-(2-methylsulfonylphenyl)-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[1-(oxan-4-ylsulfonyl)imidazol-2-yl]-8-(oxolan-3-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158118290
• Molecular Formula: C127H138Cl2FN27O14S6
• Molecular Weight: 2548.98 g/mol
• Exact Mass: 2545.86
• IUPAC Name: 8-cyclopentyl-6-[2,6-dichloro-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[3-(1-methylpiperidin-4-yl)sulfonylphenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-(2-methylsulfonylphenyl)-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[1-(oxan-4-ylsulfonyl)imidazol-2-yl]-8-(oxolan-3-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=S(=O)(c1cc(Cl)c(-c2cc3cnc(Nc4ccc(OC5CCN(C)C5)cc4)nc3n(C3CCCC3)c2=O)c(Cl)c1)c1cncs1.CN(C)CCn1c(=O)c(-c2cccc(S(=O)(=O)C3CCN(C)CC3)c2)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21.CN(c1ccc(Nc2ncc3cc(-c4ccccc4S(C)(=O)=O)c(=O)n(-c4ccccc4)c3n2)cc1)C1CCNCC1.O=c1c(-c2nccn2S(=O)(=O)C2CCOCC2)cc2cnc(Nc3ccc(C4CNCCS4)cc3)nc2n1C1CCOC1
• InChI: InChI=1S/C33H32Cl2N6O3S2.C33H41FN8O3S.C32H32N6O3S.C29H33N7O5S2/c1-40-12-11-24(18-40)44-23-9-7-21(8-10-23)38-33-37-16-20-13-26(32(42)41(31(20)39-33)22-5-3-4-6-22)30-27(34)14-25(15-28(30)35)46(2,43)29-17-36-19-45-29;1-39(2)17-18-42-31-24(22-36-33(38-31)37-25-7-8-30(29(34)21-25)41-15-11-35-12-16-41)20-28(32(42)43)23-5-4-6-27(19-23)46(44,45)26-9-13-40(3)14-10-26;1-37(25-16-18-33-19-17-25)24-14-12-23(13-15-24)35-32-34-21-22-20-28(27-10-6-7-11-29(27)42(2,40)41)31(39)38(30(22)36-32)26-8-4-3-5-9-26;37-28-24(27-31-8-10-35(27)43(38,39)23-6-12-40-13-7-23)15-20-16-32-29(34-26(20)36(28)22-5-11-41-18-22)33-21-3-1-19(2-4-21)25-17-30-9-14-42-25/h7-10,13-17,19,22,24H,2-6,11-12,18H2,1H3,(H,37,38,39);4-8,19-22,26,35H,9-18H2,1-3H3,(H,36,37,38);3-15,20-21,25,33H,16-19H2,1-2H3,(H,34,35,36);1-4,8,10,15-16,22-23,25,30H,5-7,9,11-14,17-18H2,(H,32,33,34)
• InChIKey: FRHHCOQGPZKKKF-UHFFFAOYSA-N
• XLogP: 18.36
• TPSA: 469.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 43
• Rotatable Bonds: 31
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2548.98
LogP ≤ 5	18.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-6-[2,6-dichloro-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[3-(1-methylpiperidin-4-yl)sulfonylphenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-(2-methylsulfonylphenyl)-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[1-(oxan-4-ylsulfonyl)imidazol-2-yl]-8-(oxolan-3-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-cyclopentyl-6-[2,6-dichloro-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[3-(1-methylpiperidin-4-yl)sulfonylphenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-(2-methylsulfonylphenyl)-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[1-(oxan-4-ylsulfonyl)imidazol-2-yl]-8-(oxolan-3-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 158118290) is 8-cyclopentyl-6-[2,6-dichloro-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[3-(1-methylpiperidin-4-yl)sulfonylphenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-(2-methylsulfonylphenyl)-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[1-(oxan-4-ylsulfonyl)imidazol-2-yl]-8-(oxolan-3-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-cyclopentyl-6-[2,6-dichloro-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[3-(1-methylpiperidin-4-yl)sulfonylphenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-(2-methylsulfonylphenyl)-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[1-(oxan-4-ylsulfonyl)imidazol-2-yl]-8-(oxolan-3-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-cyclopentyl-6-[2,6-dichloro-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[3-(1-methylpiperidin-4-yl)sulfonylphenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-(2-methylsulfonylphenyl)-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[1-(oxan-4-ylsulfonyl)imidazol-2-yl]-8-(oxolan-3-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one is C=S(=O)(c1cc(Cl)c(-c2cc3cnc(Nc4ccc(OC5CCN(C)C5)cc4)nc3n(C3CCCC3)c2=O)c(Cl)c1)c1cncs1.CN(C)CCn1c(=O)c(-c2cccc(S(=O)(=O)C3CCN(C)CC3)c2)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21.CN(c1ccc(Nc2ncc3cc(-c4ccccc4S(C)(=O)=O)c(=O)n(-c4ccccc4)c3n2)cc1)C1CCNCC1.O=c1c(-c2nccn2S(=O)(=O)C2CCOCC2)cc2cnc(Nc3ccc(C4CNCCS4)cc3)nc2n1C1CCOC1.

What is the InChIKey of 8-cyclopentyl-6-[2,6-dichloro-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[3-(1-methylpiperidin-4-yl)sulfonylphenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-(2-methylsulfonylphenyl)-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[1-(oxan-4-ylsulfonyl)imidazol-2-yl]-8-(oxolan-3-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is FRHHCOQGPZKKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32Cl2N6O3S2.C33H41FN8O3S.C32H32N6O3S.C29H33N7O5S2/c1-40-12-11-24(18-40)44-23-9-7-21(8-10-23)38-33-37-16-20-13-26(32(42)41(31(20)39-33)22-5-3-4-6-22)30-27(34)14-25(15-28(30)35)46(2,43)29-17-36-19-45-29;1-39(2)17-18-42-31-24(22-36-33(38-31)37-25-7-8-30(29(34)21-25)41-15-11-35-12-16-41)20-28(32(42)43)23-5-4-6-27(19-23)46(44,45)26-9-13-40(3)14-10-26;1-37(25-16-18-33-19-17-25)24-14-12-23(13-15-24)35-32-34-21-22-20-28(27-10-6-7-11-29(27)42(2,40)41)31(39)38(30(22)36-32)26-8-4-3-5-9-26;37-28-24(27-31-8-10-35(27)43(38,39)23-6-12-40-13-7-23)15-20-16-32-29(34-26(20)36(28)22-5-11-41-18-22)33-21-3-1-19(2-4-21)25-17-30-9-14-42-25/h7-10,13-17,19,22,24H,2-6,11-12,18H2,1H3,(H,37,38,39);4-8,19-22,26,35H,9-18H2,1-3H3,(H,36,37,38);3-15,20-21,25,33H,16-19H2,1-2H3,(H,34,35,36);1-4,8,10,15-16,22-23,25,30H,5-7,9,11-14,17-18H2,(H,32,33,34).

What are the key properties of 8-cyclopentyl-6-[2,6-dichloro-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[3-(1-methylpiperidin-4-yl)sulfonylphenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-(2-methylsulfonylphenyl)-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[1-(oxan-4-ylsulfonyl)imidazol-2-yl]-8-(oxolan-3-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

8-cyclopentyl-6-[2,6-dichloro-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[3-(1-methylpiperidin-4-yl)sulfonylphenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-(2-methylsulfonylphenyl)-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[1-(oxan-4-ylsulfonyl)imidazol-2-yl]-8-(oxolan-3-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2548.98 g/mol, XLogP of 18.36, 31 rotatable bonds, 7 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyclopentyl-6-[2,6-dichloro-4-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-[3-(1-methylpiperidin-4-yl)sulfonylphenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[methyl(piperidin-4-yl)amino]anilino]-6-(2-methylsulfonylphenyl)-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[1-(oxan-4-ylsulfonyl)imidazol-2-yl]-8-(oxolan-3-yl)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158118290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).