8-[2-(dimethylamino)ethyl]-6-[2-methyl-5-(oxan-4-ylsulfonyl)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-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

C127H145F4N25O14S7 — CID 157396521

About 8-[2-(dimethylamino)ethyl]-6-[2-methyl-5-(oxan-4-ylsulfonyl)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-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

8-[2-(dimethylamino)ethyl]-6-[2-methyl-5-(oxan-4-ylsulfonyl)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-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (PubChem CID 157396521) has the molecular formula C127H145F4N25O14S7 and a molecular weight of 2546.18 g/mol. Its IUPAC name is 8-[2-(dimethylamino)ethyl]-6-[2-methyl-5-(oxan-4-ylsulfonyl)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-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.

Molecular Properties

• Compound Name: 8-[2-(dimethylamino)ethyl]-6-[2-methyl-5-(oxan-4-ylsulfonyl)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-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
• PubChem CID: 157396521
• Molecular Formula: C127H145F4N25O14S7
• Molecular Weight: 2546.18 g/mol
• Exact Mass: 2543.94
• IUPAC Name: 8-[2-(dimethylamino)ethyl]-6-[2-methyl-5-(oxan-4-ylsulfonyl)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-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
• SMILES: 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(C5CNCCS5)cc4)nc3n(-c3ccccc3)c2=O)cccc1S(=O)(=O)C1CCN(C)CC1.Cc1ccc(S(=O)(=O)C2CCOCC2)cc1-c1cc2cnc(Nc3ccc(OC4CCN(C)C4)cc3)nc2n(CCN(C)C)c1=O.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C36H38N6O3S2.C34H42N6O5S.C29H29N7O4S3.C28H28F4N6O2S.4H2/c1-24-30(9-6-10-33(24)47(44,45)29-15-18-41(2)19-16-29)31-21-26-22-38-36(40-34(26)42(35(31)43)28-7-4-3-5-8-28)39-27-13-11-25(12-14-27)32-23-37-17-20-46-32;1-23-5-10-29(46(42,43)28-12-17-44-18-13-28)20-30(23)31-19-24-21-35-34(37-32(24)40(33(31)41)16-15-38(2)3)36-25-6-8-26(9-7-25)45-27-11-14-39(4)22-27;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;;;;/h3-14,21-22,29,32,37H,15-20,23H2,1-2H3,(H,38,39,40);5-10,19-21,27-28H,11-18,22H2,1-4H3,(H,35,36,37);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);4*1H
• InChIKey: BMQCTSPAZMZLSO-UHFFFAOYSA-N
• XLogP: 19.51
• TPSA: 453.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 42
• Rotatable Bonds: 31
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2546.18
LogP ≤ 5	19.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	42

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-(oxan-4-ylsulfonyl)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-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The IUPAC name of 8-[2-(dimethylamino)ethyl]-6-[2-methyl-5-(oxan-4-ylsulfonyl)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-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (CID 157396521) is 8-[2-(dimethylamino)ethyl]-6-[2-methyl-5-(oxan-4-ylsulfonyl)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-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.

What is the SMILES notation for 8-[2-(dimethylamino)ethyl]-6-[2-methyl-5-(oxan-4-ylsulfonyl)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-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The canonical SMILES for 8-[2-(dimethylamino)ethyl]-6-[2-methyl-5-(oxan-4-ylsulfonyl)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-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is 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(C5CNCCS5)cc4)nc3n(-c3ccccc3)c2=O)cccc1S(=O)(=O)C1CCN(C)CC1.Cc1ccc(S(=O)(=O)C2CCOCC2)cc1-c1cc2cnc(Nc3ccc(OC4CCN(C)C4)cc3)nc2n(CCN(C)C)c1=O.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 8-[2-(dimethylamino)ethyl]-6-[2-methyl-5-(oxan-4-ylsulfonyl)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-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The InChIKey is BMQCTSPAZMZLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N6O3S2.C34H42N6O5S.C29H29N7O4S3.C28H28F4N6O2S.4H2/c1-24-30(9-6-10-33(24)47(44,45)29-15-18-41(2)19-16-29)31-21-26-22-38-36(40-34(26)42(35(31)43)28-7-4-3-5-8-28)39-27-13-11-25(12-14-27)32-23-37-17-20-46-32;1-23-5-10-29(46(42,43)28-12-17-44-18-13-28)20-30(23)31-19-24-21-35-34(37-32(24)40(33(31)41)16-15-38(2)3)36-25-6-8-26(9-7-25)45-27-11-14-39(4)22-27;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;;;;/h3-14,21-22,29,32,37H,15-20,23H2,1-2H3,(H,38,39,40);5-10,19-21,27-28H,11-18,22H2,1-4H3,(H,35,36,37);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);4*1H.

What are the key properties of 8-[2-(dimethylamino)ethyl]-6-[2-methyl-5-(oxan-4-ylsulfonyl)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-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

8-[2-(dimethylamino)ethyl]-6-[2-methyl-5-(oxan-4-ylsulfonyl)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-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen has a molecular weight of 2546.18 g/mol, XLogP of 19.51, 31 rotatable bonds, 7 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(dimethylamino)ethyl]-6-[2-methyl-5-(oxan-4-ylsulfonyl)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-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is sourced from PubChem (CID 157396521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).