8-[2-(dimethylamino)ethyl]-6-[2-methyl-5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]-1,3-thiazol-2-yl]-8-(oxolan-3-yl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-3-(1-methylpiperidin-4-yl)sulfonylphenyl]-8-phenyl-2-[4-(thian-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C129H140F4N24O13S7 — CID 162133308

About 8-[2-(dimethylamino)ethyl]-6-[2-methyl-5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]-1,3-thiazol-2-yl]-8-(oxolan-3-yl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-3-(1-methylpiperidin-4-yl)sulfonylphenyl]-8-phenyl-2-[4-(thian-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

8-[2-(dimethylamino)ethyl]-6-[2-methyl-5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]-1,3-thiazol-2-yl]-8-(oxolan-3-yl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-3-(1-methylpiperidin-4-yl)sulfonylphenyl]-8-phenyl-2-[4-(thian-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 162133308) has the molecular formula C129H140F4N24O13S7 and a molecular weight of 2535.15 g/mol. Its IUPAC name is 8-[2-(dimethylamino)ethyl]-6-[2-methyl-5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]-1,3-thiazol-2-yl]-8-(oxolan-3-yl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-3-(1-methylpiperidin-4-yl)sulfonylphenyl]-8-phenyl-2-[4-(thian-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[2-(dimethylamino)ethyl]-6-[2-methyl-5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]-1,3-thiazol-2-yl]-8-(oxolan-3-yl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-3-(1-methylpiperidin-4-yl)sulfonylphenyl]-8-phenyl-2-[4-(thian-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 162133308
• Molecular Formula: C129H140F4N24O13S7
• Molecular Weight: 2535.15 g/mol
• Exact Mass: 2532.90
• IUPAC Name: 8-[2-(dimethylamino)ethyl]-6-[2-methyl-5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]-1,3-thiazol-2-yl]-8-(oxolan-3-yl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-3-(1-methylpiperidin-4-yl)sulfonylphenyl]-8-phenyl-2-[4-(thian-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=S(=O)(c1ccc(C)c(-c2cc3cnc(Nc4ccc(OC5CCN(C)C5)cc4)nc3n(CCN(C)C)c2=O)c1)C1CCOCC1.C=S(=O)(c1cncs1)c1cnc(-c2cc3cnc(Nc4ccc(OC5CCNCC5)cc4)nc3n(C3CCOC3)c2=O)s1.C=S(C)(=O)c1ccc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(F)c4)nc3n(CC(F)(F)F)c2=O)c(C)c1.Cc1c(-c2cc3cnc(Nc4ccc(C5CCCCS5)cc4)nc3n(-c3ccccc3)c2=O)cccc1S(=O)(=O)C1CCN(C)CC1
• InChI: InChI=1S/C37H39N5O3S2.C35H44N6O4S.C29H29N7O4S3.C28H28F4N6O2S/c1-25-31(11-8-13-34(25)47(44,45)30-18-20-41(2)21-19-30)32-23-27-24-38-37(40-35(27)42(36(32)43)29-9-4-3-5-10-29)39-28-16-14-26(15-17-28)33-12-6-7-22-46-33;1-24-6-11-30(46(5,43)29-13-18-44-19-14-29)21-31(24)32-20-25-22-36-35(38-33(25)41(34(32)42)17-16-39(2)3)37-26-7-9-27(10-8-26)45-28-12-15-40(4)23-28;1-43(38,24-14-31-17-41-24)25-15-32-27(42-25)23-12-18-13-33-29(35-26(18)36(28(23)37)20-8-11-39-16-20)34-19-2-4-21(5-3-19)40-22-6-9-30-10-7-22;1-17-12-20(41(2,3)40)5-6-21(17)22-13-18-15-34-27(36-25(18)38(26(22)39)16-28(30,31)32)35-19-4-7-24(23(29)14-19)37-10-8-33-9-11-37/h3-5,8-11,13-17,23-24,30,33H,6-7,12,18-22H2,1-2H3,(H,38,39,40);6-11,20-22,28-29H,5,12-19,23H2,1-4H3,(H,36,37,38);2-5,12-15,17,20,22,30H,1,6-11,16H2,(H,33,34,35);4-7,12-15,33H,2,8-11,16H2,1,3H3,(H,34,35,36)
• InChIKey: ZIYFWTYDXMHHHP-UHFFFAOYSA-N
• XLogP: 20.40
• TPSA: 424.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 40
• Rotatable Bonds: 31
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2535.15
LogP ≤ 5	20.40
H-Bond Donors ≤ 5	6
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 8-[2-(dimethylamino)ethyl]-6-[2-methyl-5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]-1,3-thiazol-2-yl]-8-(oxolan-3-yl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-3-(1-methylpiperidin-4-yl)sulfonylphenyl]-8-phenyl-2-[4-(thian-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[2-(dimethylamino)ethyl]-6-[2-methyl-5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]-1,3-thiazol-2-yl]-8-(oxolan-3-yl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-3-(1-methylpiperidin-4-yl)sulfonylphenyl]-8-phenyl-2-[4-(thian-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 162133308) is 8-[2-(dimethylamino)ethyl]-6-[2-methyl-5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]-1,3-thiazol-2-yl]-8-(oxolan-3-yl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-3-(1-methylpiperidin-4-yl)sulfonylphenyl]-8-phenyl-2-[4-(thian-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

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

The canonical SMILES for 8-[2-(dimethylamino)ethyl]-6-[2-methyl-5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]-1,3-thiazol-2-yl]-8-(oxolan-3-yl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-3-(1-methylpiperidin-4-yl)sulfonylphenyl]-8-phenyl-2-[4-(thian-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is C=S(=O)(c1ccc(C)c(-c2cc3cnc(Nc4ccc(OC5CCN(C)C5)cc4)nc3n(CCN(C)C)c2=O)c1)C1CCOCC1.C=S(=O)(c1cncs1)c1cnc(-c2cc3cnc(Nc4ccc(OC5CCNCC5)cc4)nc3n(C3CCOC3)c2=O)s1.C=S(C)(=O)c1ccc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(F)c4)nc3n(CC(F)(F)F)c2=O)c(C)c1.Cc1c(-c2cc3cnc(Nc4ccc(C5CCCCS5)cc4)nc3n(-c3ccccc3)c2=O)cccc1S(=O)(=O)C1CCN(C)CC1.

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

The InChIKey is ZIYFWTYDXMHHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N5O3S2.C35H44N6O4S.C29H29N7O4S3.C28H28F4N6O2S/c1-25-31(11-8-13-34(25)47(44,45)30-18-20-41(2)21-19-30)32-23-27-24-38-37(40-35(27)42(36(32)43)29-9-4-3-5-10-29)39-28-16-14-26(15-17-28)33-12-6-7-22-46-33;1-24-6-11-30(46(5,43)29-13-18-44-19-14-29)21-31(24)32-20-25-22-36-35(38-33(25)41(34(32)42)17-16-39(2)3)37-26-7-9-27(10-8-26)45-28-12-15-40(4)23-28;1-43(38,24-14-31-17-41-24)25-15-32-27(42-25)23-12-18-13-33-29(35-26(18)36(28(23)37)20-8-11-39-16-20)34-19-2-4-21(5-3-19)40-22-6-9-30-10-7-22;1-17-12-20(41(2,3)40)5-6-21(17)22-13-18-15-34-27(36-25(18)38(26(22)39)16-28(30,31)32)35-19-4-7-24(23(29)14-19)37-10-8-33-9-11-37/h3-5,8-11,13-17,23-24,30,33H,6-7,12,18-22H2,1-2H3,(H,38,39,40);6-11,20-22,28-29H,5,12-19,23H2,1-4H3,(H,36,37,38);2-5,12-15,17,20,22,30H,1,6-11,16H2,(H,33,34,35);4-7,12-15,33H,2,8-11,16H2,1,3H3,(H,34,35,36).

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

8-[2-(dimethylamino)ethyl]-6-[2-methyl-5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]-1,3-thiazol-2-yl]-8-(oxolan-3-yl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-3-(1-methylpiperidin-4-yl)sulfonylphenyl]-8-phenyl-2-[4-(thian-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2535.15 g/mol, XLogP of 20.40, 31 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(dimethylamino)ethyl]-6-[2-methyl-5-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[2-methyl-4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-[methylidene-oxo-(1,3-thiazol-5-yl)-λ6-sulfanyl]-1,3-thiazol-2-yl]-8-(oxolan-3-yl)-2-(4-piperidin-4-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-3-(1-methylpiperidin-4-yl)sulfonylphenyl]-8-phenyl-2-[4-(thian-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 162133308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).