6-[2-chloro-4-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[4-methyl-2-(1,3-thiazol-5-ylsulfonyl)phenyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[3,5-dimethyl-1-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]pyrazol-4-yl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene(propan-2-yl)-λ4-sulfanyl]phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one

C128H138ClF5N26O11S7 — CID 159335792

About 6-[2-chloro-4-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[4-methyl-2-(1,3-thiazol-5-ylsulfonyl)phenyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[3,5-dimethyl-1-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]pyrazol-4-yl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene(propan-2-yl)-λ4-sulfanyl]phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one

6-[2-chloro-4-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[4-methyl-2-(1,3-thiazol-5-ylsulfonyl)phenyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[3,5-dimethyl-1-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]pyrazol-4-yl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene(propan-2-yl)-λ4-sulfanyl]phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159335792) has the molecular formula C128H138ClF5N26O11S7 and a molecular weight of 2571.59 g/mol. Its IUPAC name is 6-[2-chloro-4-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[4-methyl-2-(1,3-thiazol-5-ylsulfonyl)phenyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[3,5-dimethyl-1-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]pyrazol-4-yl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene(propan-2-yl)-λ4-sulfanyl]phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[2-chloro-4-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[4-methyl-2-(1,3-thiazol-5-ylsulfonyl)phenyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[3,5-dimethyl-1-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]pyrazol-4-yl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene(propan-2-yl)-λ4-sulfanyl]phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159335792
• Molecular Formula: C128H138ClF5N26O11S7
• Molecular Weight: 2571.59 g/mol
• Exact Mass: 2568.87
• IUPAC Name: 6-[2-chloro-4-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[4-methyl-2-(1,3-thiazol-5-ylsulfonyl)phenyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[3,5-dimethyl-1-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]pyrazol-4-yl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene(propan-2-yl)-λ4-sulfanyl]phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=S(=O)(CC(F)(F)F)n1nc(C)c(-c2cc3cnc(Nc4ccc(OC5CCN(C)C5)cc4)nc3n(CC3CC3)c2=O)c1C.C=S(=O)(c1ccc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(F)c4)nc3n(C3CCOC3)c2=O)c(Cl)c1)C1CCOCC1.C=S(c1ccc(-c2cc3cnc(Nc4ccc(NC5CCCN(C)C5)cc4)nc3n(Cc3nccs3)c2=O)c(F)c1)C(C)C.Cc1ccc(-c2cc3cnc(Nc4ccc(C5CNCCS5)cc4)nc3n(C3CCCC3)c2=O)c(S(=O)(=O)c2cncs2)c1
• InChI: InChI=1S/C33H36ClFN6O4S.C33H36FN7OS2.C32H32N6O3S3.C30H34F3N7O3S/c1-46(43,24-7-14-44-15-8-24)25-3-4-26(28(34)18-25)27-16-21-19-37-33(39-31(21)41(32(27)42)23-6-13-45-20-23)38-22-2-5-30(29(35)17-22)40-11-9-36-10-12-40;1-21(2)44(4)26-11-12-27(29(34)17-26)28-16-22-18-36-33(39-31(22)41(32(28)42)20-30-35-13-15-43-30)38-24-9-7-23(8-10-24)37-25-6-5-14-40(3)19-25;1-20-6-11-25(28(14-20)44(40,41)29-18-34-19-43-29)26-15-22-16-35-32(37-30(22)38(31(26)39)24-4-2-3-5-24)36-23-9-7-21(8-10-23)27-17-33-12-13-42-27;1-18-26(19(2)40(37-18)44(4,42)17-30(31,32)33)25-13-21-14-34-29(36-27(21)39(28(25)41)15-20-5-6-20)35-22-7-9-23(10-8-22)43-24-11-12-38(3)16-24/h2-5,16-19,23-24,36H,1,6-15,20H2,(H,37,38,39);7-13,15-18,21,25,37H,4-6,14,19-20H2,1-3H3,(H,36,38,39);6-11,14-16,18-19,24,27,33H,2-5,12-13,17H2,1H3,(H,35,36,37);7-10,13-14,20,24H,4-6,11-12,15-17H2,1-3H3,(H,34,35,36)
• InChIKey: LFMZQHRJMBCGSO-UHFFFAOYSA-N
• XLogP: 22.28
• TPSA: 424.62 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 40
• Rotatable Bonds: 32
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2571.59
LogP ≤ 5	22.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	40

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 6-[2-chloro-4-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[4-methyl-2-(1,3-thiazol-5-ylsulfonyl)phenyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[3,5-dimethyl-1-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]pyrazol-4-yl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene(propan-2-yl)-λ4-sulfanyl]phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[2-chloro-4-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[4-methyl-2-(1,3-thiazol-5-ylsulfonyl)phenyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[3,5-dimethyl-1-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]pyrazol-4-yl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene(propan-2-yl)-λ4-sulfanyl]phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one (CID 159335792) is 6-[2-chloro-4-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[4-methyl-2-(1,3-thiazol-5-ylsulfonyl)phenyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[3,5-dimethyl-1-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]pyrazol-4-yl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene(propan-2-yl)-λ4-sulfanyl]phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[2-chloro-4-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[4-methyl-2-(1,3-thiazol-5-ylsulfonyl)phenyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[3,5-dimethyl-1-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]pyrazol-4-yl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene(propan-2-yl)-λ4-sulfanyl]phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[2-chloro-4-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[4-methyl-2-(1,3-thiazol-5-ylsulfonyl)phenyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[3,5-dimethyl-1-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]pyrazol-4-yl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene(propan-2-yl)-λ4-sulfanyl]phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one is C=S(=O)(CC(F)(F)F)n1nc(C)c(-c2cc3cnc(Nc4ccc(OC5CCN(C)C5)cc4)nc3n(CC3CC3)c2=O)c1C.C=S(=O)(c1ccc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(F)c4)nc3n(C3CCOC3)c2=O)c(Cl)c1)C1CCOCC1.C=S(c1ccc(-c2cc3cnc(Nc4ccc(NC5CCCN(C)C5)cc4)nc3n(Cc3nccs3)c2=O)c(F)c1)C(C)C.Cc1ccc(-c2cc3cnc(Nc4ccc(C5CNCCS5)cc4)nc3n(C3CCCC3)c2=O)c(S(=O)(=O)c2cncs2)c1.

What is the InChIKey of 6-[2-chloro-4-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[4-methyl-2-(1,3-thiazol-5-ylsulfonyl)phenyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[3,5-dimethyl-1-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]pyrazol-4-yl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene(propan-2-yl)-λ4-sulfanyl]phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is LFMZQHRJMBCGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClFN6O4S.C33H36FN7OS2.C32H32N6O3S3.C30H34F3N7O3S/c1-46(43,24-7-14-44-15-8-24)25-3-4-26(28(34)18-25)27-16-21-19-37-33(39-31(21)41(32(27)42)23-6-13-45-20-23)38-22-2-5-30(29(35)17-22)40-11-9-36-10-12-40;1-21(2)44(4)26-11-12-27(29(34)17-26)28-16-22-18-36-33(39-31(22)41(32(28)42)20-30-35-13-15-43-30)38-24-9-7-23(8-10-24)37-25-6-5-14-40(3)19-25;1-20-6-11-25(28(14-20)44(40,41)29-18-34-19-43-29)26-15-22-16-35-32(37-30(22)38(31(26)39)24-4-2-3-5-24)36-23-9-7-21(8-10-23)27-17-33-12-13-42-27;1-18-26(19(2)40(37-18)44(4,42)17-30(31,32)33)25-13-21-14-34-29(36-27(21)39(28(25)41)15-20-5-6-20)35-22-7-9-23(10-8-22)43-24-11-12-38(3)16-24/h2-5,16-19,23-24,36H,1,6-15,20H2,(H,37,38,39);7-13,15-18,21,25,37H,4-6,14,19-20H2,1-3H3,(H,36,38,39);6-11,14-16,18-19,24,27,33H,2-5,12-13,17H2,1H3,(H,35,36,37);7-10,13-14,20,24H,4-6,11-12,15-17H2,1-3H3,(H,34,35,36).

What are the key properties of 6-[2-chloro-4-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[4-methyl-2-(1,3-thiazol-5-ylsulfonyl)phenyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[3,5-dimethyl-1-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]pyrazol-4-yl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene(propan-2-yl)-λ4-sulfanyl]phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?

6-[2-chloro-4-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[4-methyl-2-(1,3-thiazol-5-ylsulfonyl)phenyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[3,5-dimethyl-1-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]pyrazol-4-yl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene(propan-2-yl)-λ4-sulfanyl]phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2571.59 g/mol, XLogP of 22.28, 32 rotatable bonds, 7 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-chloro-4-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[4-methyl-2-(1,3-thiazol-5-ylsulfonyl)phenyl]-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[3,5-dimethyl-1-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]pyrazol-4-yl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene(propan-2-yl)-λ4-sulfanyl]phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159335792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).