8-[2-(dimethylamino)ethyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-6-(1-methyl-4-thiophen-2-ylsulfonylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-methyl-3-(oxan-4-ylsulfonyl)-3H-pyrrol-5-yl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpiperidin-4-yl)sulfonylthiophen-2-yl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

C120H137F3N28O15S8 — CID 158372033

About 8-[2-(dimethylamino)ethyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-6-(1-methyl-4-thiophen-2-ylsulfonylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-methyl-3-(oxan-4-ylsulfonyl)-3H-pyrrol-5-yl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpiperidin-4-yl)sulfonylthiophen-2-yl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

8-[2-(dimethylamino)ethyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-6-(1-methyl-4-thiophen-2-ylsulfonylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-methyl-3-(oxan-4-ylsulfonyl)-3H-pyrrol-5-yl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpiperidin-4-yl)sulfonylthiophen-2-yl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (PubChem CID 158372033) has the molecular formula C120H137F3N28O15S8 and a molecular weight of 2525.13 g/mol. Its IUPAC name is 8-[2-(dimethylamino)ethyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-6-(1-methyl-4-thiophen-2-ylsulfonylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-methyl-3-(oxan-4-ylsulfonyl)-3H-pyrrol-5-yl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpiperidin-4-yl)sulfonylthiophen-2-yl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.

Molecular Properties

• Compound Name: 8-[2-(dimethylamino)ethyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-6-(1-methyl-4-thiophen-2-ylsulfonylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-methyl-3-(oxan-4-ylsulfonyl)-3H-pyrrol-5-yl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpiperidin-4-yl)sulfonylthiophen-2-yl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
• PubChem CID: 158372033
• Molecular Formula: C120H137F3N28O15S8
• Molecular Weight: 2525.13 g/mol
• Exact Mass: 2522.85
• IUPAC Name: 8-[2-(dimethylamino)ethyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-6-(1-methyl-4-thiophen-2-ylsulfonylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-methyl-3-(oxan-4-ylsulfonyl)-3H-pyrrol-5-yl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpiperidin-4-yl)sulfonylthiophen-2-yl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
• SMILES: C=S(C)(=O)c1cnc(-c2cc3cnc(Nc4ccc(OC5CCNCC5)cc4)nc3n(-c3nccs3)c2=O)s1.CC1=C(c2cc3cnc(Nc4ccc(C5CN(C)CCO5)cc4)nc3n(-c3ccccc3)c2=O)N=CC1S(=O)(=O)C1CCOCC1.CN(C)CCn1c(=O)c(-c2nc(S(=O)(=O)c3cccs3)cn2C)cc2cnc(Nc3ccc(NC4CCN(C)C4)cc3)nc21.CN1CCC(S(=O)(=O)c2csc(-c3cc4cnc(Nc5ccc(OC6CCCNC6)cc5)nc4n(CC(F)(F)F)c3=O)c2)CC1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C34H36N6O5S.C30H33F3N6O4S2.C30H35N9O3S2.C26H25N7O3S3.4H2/c1-22-30(46(42,43)27-12-15-44-16-13-27)20-35-31(22)28-18-24-19-36-34(38-32(24)40(33(28)41)26-6-4-3-5-7-26)37-25-10-8-23(9-11-25)29-21-39(2)14-17-45-29;1-38-11-8-23(9-12-38)45(41,42)24-14-26(44-17-24)25-13-19-15-35-29(37-27(19)39(28(25)40)18-30(31,32)33)36-20-4-6-21(7-5-20)43-22-3-2-10-34-16-22;1-36(2)13-14-39-27-20(16-24(29(39)40)28-34-25(19-38(28)4)44(41,42)26-6-5-15-43-26)17-31-30(35-27)33-22-9-7-21(8-10-22)32-23-11-12-37(3)18-23;1-39(2,35)21-15-29-23(38-21)20-13-16-14-30-25(32-22(16)33(24(20)34)26-28-11-12-37-26)31-17-3-5-18(6-4-17)36-19-7-9-27-10-8-19;;;;/h3-11,18-20,27,29-30H,12-17,21H2,1-2H3,(H,36,37,38);4-7,13-15,17,22-23,34H,2-3,8-12,16,18H2,1H3,(H,35,36,37);5-10,15-17,19,23,32H,11-14,18H2,1-4H3,(H,31,33,35);3-6,11-15,19,27H,1,7-10H2,2H3,(H,30,31,32);4*1H
• InChIKey: GUSOLRCTVNFXAY-UHFFFAOYSA-N
• XLogP: 17.56
• TPSA: 500.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 47
• Rotatable Bonds: 32
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2525.13
LogP ≤ 5	17.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-(dimethylamino)ethyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-6-(1-methyl-4-thiophen-2-ylsulfonylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-methyl-3-(oxan-4-ylsulfonyl)-3H-pyrrol-5-yl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpiperidin-4-yl)sulfonylthiophen-2-yl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The IUPAC name of 8-[2-(dimethylamino)ethyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-6-(1-methyl-4-thiophen-2-ylsulfonylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-methyl-3-(oxan-4-ylsulfonyl)-3H-pyrrol-5-yl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpiperidin-4-yl)sulfonylthiophen-2-yl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (CID 158372033) is 8-[2-(dimethylamino)ethyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-6-(1-methyl-4-thiophen-2-ylsulfonylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-methyl-3-(oxan-4-ylsulfonyl)-3H-pyrrol-5-yl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpiperidin-4-yl)sulfonylthiophen-2-yl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.

What is the SMILES notation for 8-[2-(dimethylamino)ethyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-6-(1-methyl-4-thiophen-2-ylsulfonylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-methyl-3-(oxan-4-ylsulfonyl)-3H-pyrrol-5-yl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpiperidin-4-yl)sulfonylthiophen-2-yl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The canonical SMILES for 8-[2-(dimethylamino)ethyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-6-(1-methyl-4-thiophen-2-ylsulfonylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-methyl-3-(oxan-4-ylsulfonyl)-3H-pyrrol-5-yl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpiperidin-4-yl)sulfonylthiophen-2-yl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is C=S(C)(=O)c1cnc(-c2cc3cnc(Nc4ccc(OC5CCNCC5)cc4)nc3n(-c3nccs3)c2=O)s1.CC1=C(c2cc3cnc(Nc4ccc(C5CN(C)CCO5)cc4)nc3n(-c3ccccc3)c2=O)N=CC1S(=O)(=O)C1CCOCC1.CN(C)CCn1c(=O)c(-c2nc(S(=O)(=O)c3cccs3)cn2C)cc2cnc(Nc3ccc(NC4CCN(C)C4)cc3)nc21.CN1CCC(S(=O)(=O)c2csc(-c3cc4cnc(Nc5ccc(OC6CCCNC6)cc5)nc4n(CC(F)(F)F)c3=O)c2)CC1.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 8-[2-(dimethylamino)ethyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-6-(1-methyl-4-thiophen-2-ylsulfonylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-methyl-3-(oxan-4-ylsulfonyl)-3H-pyrrol-5-yl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpiperidin-4-yl)sulfonylthiophen-2-yl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The InChIKey is GUSOLRCTVNFXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O5S.C30H33F3N6O4S2.C30H35N9O3S2.C26H25N7O3S3.4H2/c1-22-30(46(42,43)27-12-15-44-16-13-27)20-35-31(22)28-18-24-19-36-34(38-32(24)40(33(28)41)26-6-4-3-5-7-26)37-25-10-8-23(9-11-25)29-21-39(2)14-17-45-29;1-38-11-8-23(9-12-38)45(41,42)24-14-26(44-17-24)25-13-19-15-35-29(37-27(19)39(28(25)40)18-30(31,32)33)36-20-4-6-21(7-5-20)43-22-3-2-10-34-16-22;1-36(2)13-14-39-27-20(16-24(29(39)40)28-34-25(19-38(28)4)44(41,42)26-6-5-15-43-26)17-31-30(35-27)33-22-9-7-21(8-10-22)32-23-11-12-37(3)18-23;1-39(2,35)21-15-29-23(38-21)20-13-16-14-30-25(32-22(16)33(24(20)34)26-28-11-12-37-26)31-17-3-5-18(6-4-17)36-19-7-9-27-10-8-19;;;;/h3-11,18-20,27,29-30H,12-17,21H2,1-2H3,(H,36,37,38);4-7,13-15,17,22-23,34H,2-3,8-12,16,18H2,1H3,(H,35,36,37);5-10,15-17,19,23,32H,11-14,18H2,1-4H3,(H,31,33,35);3-6,11-15,19,27H,1,7-10H2,2H3,(H,30,31,32);4*1H.

What are the key properties of 8-[2-(dimethylamino)ethyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-6-(1-methyl-4-thiophen-2-ylsulfonylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-methyl-3-(oxan-4-ylsulfonyl)-3H-pyrrol-5-yl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpiperidin-4-yl)sulfonylthiophen-2-yl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

8-[2-(dimethylamino)ethyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-6-(1-methyl-4-thiophen-2-ylsulfonylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-methyl-3-(oxan-4-ylsulfonyl)-3H-pyrrol-5-yl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpiperidin-4-yl)sulfonylthiophen-2-yl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen has a molecular weight of 2525.13 g/mol, XLogP of 17.56, 32 rotatable bonds, 7 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(dimethylamino)ethyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-6-(1-methyl-4-thiophen-2-ylsulfonylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-1,3-thiazol-2-yl]-2-(4-piperidin-4-yloxyanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylmorpholin-2-yl)anilino]-6-[4-methyl-3-(oxan-4-ylsulfonyl)-3H-pyrrol-5-yl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[4-(1-methylpiperidin-4-yl)sulfonylthiophen-2-yl]-2-(4-piperidin-3-yloxyanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is sourced from PubChem (CID 158372033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).