6-(1-cyclopropylsulfonyl-5-methylimidazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[5-[2-(dimethylamino)ethylsulfonyl]-2-methylphenyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(4-propan-2-ylsulfinylthiophen-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

C121H137F4N27O13S9 — CID 162044644

About 6-(1-cyclopropylsulfonyl-5-methylimidazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[5-[2-(dimethylamino)ethylsulfonyl]-2-methylphenyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(4-propan-2-ylsulfinylthiophen-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

6-(1-cyclopropylsulfonyl-5-methylimidazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[5-[2-(dimethylamino)ethylsulfonyl]-2-methylphenyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(4-propan-2-ylsulfinylthiophen-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (PubChem CID 162044644) has the molecular formula C121H137F4N27O13S9 and a molecular weight of 2542.20 g/mol. Its IUPAC name is 6-(1-cyclopropylsulfonyl-5-methylimidazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[5-[2-(dimethylamino)ethylsulfonyl]-2-methylphenyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(4-propan-2-ylsulfinylthiophen-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.

Molecular Properties

• Compound Name: 6-(1-cyclopropylsulfonyl-5-methylimidazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[5-[2-(dimethylamino)ethylsulfonyl]-2-methylphenyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(4-propan-2-ylsulfinylthiophen-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
• PubChem CID: 162044644
• Molecular Formula: C121H137F4N27O13S9
• Molecular Weight: 2542.20 g/mol
• Exact Mass: 2539.83
• IUPAC Name: 6-(1-cyclopropylsulfonyl-5-methylimidazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[5-[2-(dimethylamino)ethylsulfonyl]-2-methylphenyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(4-propan-2-ylsulfinylthiophen-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
• SMILES: C=S(=O)(CCOC)c1cnc(-c2cc3cnc(Nc4ccc(C5CN(C)CCS5)cc4)nc3n(-c3nccs3)c2=O)s1.CC(C)S(=O)c1csc(-c2cc3cnc(Nc4ccc(OC5CCN(C)CC5)cc4)nc3n(CC(F)(F)F)c2=O)c1.Cc1c(-c2cc3cnc(Nc4ccc(OC5CCCN(C)C5)cc4)nc3n(-c3ccccc3)c2=O)ncn1S(=O)(=O)C1CC1.Cc1ccc(S(=O)(=O)CCN(C)C)cc1-c1cc2cnc(Nc3ccc(N4CCNC(C)C4)c(F)c3)nc2n(Cc2nccs2)c1=O.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C33H37FN8O3S2.C32H33N7O4S.C28H30F3N5O3S2.C28H29N7O3S4.4H2/c1-21-5-7-25(47(44,45)14-12-40(3)4)17-26(21)27-15-23-18-37-33(39-31(23)42(32(27)43)20-30-36-10-13-46-30)38-24-6-8-29(28(34)16-24)41-11-9-35-22(2)19-41;1-21-29(34-20-38(21)44(41,42)27-14-15-27)28-17-22-18-33-32(36-30(22)39(31(28)40)24-7-4-3-5-8-24)35-23-10-12-25(13-11-23)43-26-9-6-16-37(2)19-26;1-17(2)41(38)22-13-24(40-15-22)23-12-18-14-32-27(34-25(18)36(26(23)37)16-28(29,30)31)33-19-4-6-20(7-5-19)39-21-8-10-35(3)11-9-21;1-34-9-12-39-22(17-34)18-4-6-20(7-5-18)32-27-31-15-19-14-21(25-30-16-23(41-25)42(3,37)13-10-38-2)26(36)35(24(19)33-27)28-29-8-11-40-28;;;;/h5-8,10,13,15-18,22,35H,9,11-12,14,19-20H2,1-4H3,(H,37,38,39);3-5,7-8,10-13,17-18,20,26-27H,6,9,14-16,19H2,1-2H3,(H,33,35,36);4-7,12-15,17,21H,8-11,16H2,1-3H3,(H,32,33,34);4-8,11,14-16,22H,3,9-10,12-13,17H2,1-2H3,(H,31,32,33);4*1H
• InChIKey: YXSPLJVVAOVNKK-UHFFFAOYSA-N
• XLogP: 20.14
• TPSA: 454.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 45
• Rotatable Bonds: 35
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2542.20
LogP ≤ 5	20.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	45

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-(1-cyclopropylsulfonyl-5-methylimidazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[5-[2-(dimethylamino)ethylsulfonyl]-2-methylphenyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(4-propan-2-ylsulfinylthiophen-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The IUPAC name of 6-(1-cyclopropylsulfonyl-5-methylimidazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[5-[2-(dimethylamino)ethylsulfonyl]-2-methylphenyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(4-propan-2-ylsulfinylthiophen-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (CID 162044644) is 6-(1-cyclopropylsulfonyl-5-methylimidazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[5-[2-(dimethylamino)ethylsulfonyl]-2-methylphenyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(4-propan-2-ylsulfinylthiophen-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.

What is the SMILES notation for 6-(1-cyclopropylsulfonyl-5-methylimidazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[5-[2-(dimethylamino)ethylsulfonyl]-2-methylphenyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(4-propan-2-ylsulfinylthiophen-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The canonical SMILES for 6-(1-cyclopropylsulfonyl-5-methylimidazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[5-[2-(dimethylamino)ethylsulfonyl]-2-methylphenyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(4-propan-2-ylsulfinylthiophen-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is C=S(=O)(CCOC)c1cnc(-c2cc3cnc(Nc4ccc(C5CN(C)CCS5)cc4)nc3n(-c3nccs3)c2=O)s1.CC(C)S(=O)c1csc(-c2cc3cnc(Nc4ccc(OC5CCN(C)CC5)cc4)nc3n(CC(F)(F)F)c2=O)c1.Cc1c(-c2cc3cnc(Nc4ccc(OC5CCCN(C)C5)cc4)nc3n(-c3ccccc3)c2=O)ncn1S(=O)(=O)C1CC1.Cc1ccc(S(=O)(=O)CCN(C)C)cc1-c1cc2cnc(Nc3ccc(N4CCNC(C)C4)c(F)c3)nc2n(Cc2nccs2)c1=O.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 6-(1-cyclopropylsulfonyl-5-methylimidazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[5-[2-(dimethylamino)ethylsulfonyl]-2-methylphenyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(4-propan-2-ylsulfinylthiophen-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The InChIKey is YXSPLJVVAOVNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN8O3S2.C32H33N7O4S.C28H30F3N5O3S2.C28H29N7O3S4.4H2/c1-21-5-7-25(47(44,45)14-12-40(3)4)17-26(21)27-15-23-18-37-33(39-31(23)42(32(27)43)20-30-36-10-13-46-30)38-24-6-8-29(28(34)16-24)41-11-9-35-22(2)19-41;1-21-29(34-20-38(21)44(41,42)27-14-15-27)28-17-22-18-33-32(36-30(22)39(31(28)40)24-7-4-3-5-8-24)35-23-10-12-25(13-11-23)43-26-9-6-16-37(2)19-26;1-17(2)41(38)22-13-24(40-15-22)23-12-18-14-32-27(34-25(18)36(26(23)37)16-28(29,30)31)33-19-4-6-20(7-5-19)39-21-8-10-35(3)11-9-21;1-34-9-12-39-22(17-34)18-4-6-20(7-5-18)32-27-31-15-19-14-21(25-30-16-23(41-25)42(3,37)13-10-38-2)26(36)35(24(19)33-27)28-29-8-11-40-28;;;;/h5-8,10,13,15-18,22,35H,9,11-12,14,19-20H2,1-4H3,(H,37,38,39);3-5,7-8,10-13,17-18,20,26-27H,6,9,14-16,19H2,1-2H3,(H,33,35,36);4-7,12-15,17,21H,8-11,16H2,1-3H3,(H,32,33,34);4-8,11,14-16,22H,3,9-10,12-13,17H2,1-2H3,(H,31,32,33);4*1H.

What are the key properties of 6-(1-cyclopropylsulfonyl-5-methylimidazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[5-[2-(dimethylamino)ethylsulfonyl]-2-methylphenyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(4-propan-2-ylsulfinylthiophen-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

6-(1-cyclopropylsulfonyl-5-methylimidazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[5-[2-(dimethylamino)ethylsulfonyl]-2-methylphenyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(4-propan-2-ylsulfinylthiophen-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen has a molecular weight of 2542.20 g/mol, XLogP of 20.14, 35 rotatable bonds, 5 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-cyclopropylsulfonyl-5-methylimidazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[5-[2-(dimethylamino)ethylsulfonyl]-2-methylphenyl]-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(1-methylpiperidin-4-yl)oxyanilino]-6-(4-propan-2-ylsulfinylthiophen-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is sourced from PubChem (CID 162044644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).