6-[2-chloro-4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-methylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[4-(2-methoxyethylsulfonyl)-2-(trifluoromethyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

C130H147Cl2F6N23O12S5 — CID 160694813

About 6-[2-chloro-4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-methylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[4-(2-methoxyethylsulfonyl)-2-(trifluoromethyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

6-[2-chloro-4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-methylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[4-(2-methoxyethylsulfonyl)-2-(trifluoromethyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (PubChem CID 160694813) has the molecular formula C130H147Cl2F6N23O12S5 and a molecular weight of 2568.98 g/mol. Its IUPAC name is 6-[2-chloro-4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-methylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[4-(2-methoxyethylsulfonyl)-2-(trifluoromethyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.

Molecular Properties

• Compound Name: 6-[2-chloro-4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-methylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[4-(2-methoxyethylsulfonyl)-2-(trifluoromethyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
• PubChem CID: 160694813
• Molecular Formula: C130H147Cl2F6N23O12S5
• Molecular Weight: 2568.98 g/mol
• Exact Mass: 2565.95
• IUPAC Name: 6-[2-chloro-4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-methylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[4-(2-methoxyethylsulfonyl)-2-(trifluoromethyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
• SMILES: C=S(=O)(c1ccc(-c2cc3cnc(Nc4ccc(C5CN(C)CCS5)cc4)nc3n(C(C)C)c2=O)c(F)c1)C1CCOCC1.C=S(=O)(c1ccc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(Cl)c4)nc3n(C3CCOC3)c2=O)c(Cl)c1)C1CC1.COCCS(=O)(=O)c1ccc(-c2cc3cnc(Nc4ccc(N5CC(C)N[C@H](C)C5)c(F)c4)nc3n(-c3ccccc3)c2=O)c(C(F)(F)F)c1.Cc1ccc(-c2cc3cnc(Nc4ccc(N5CCNCC5C)c(F)c4)nc3n(C3CCCC3)c2=O)c(S(C)=O)c1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C35H34F4N6O4S.C33H38FN5O3S2.C31H32Cl2N6O3S.C31H35FN6O2S.4H2/c1-21-19-44(20-22(2)41-21)31-12-9-24(16-30(31)36)42-34-40-18-23-15-28(33(46)45(32(23)43-34)25-7-5-4-6-8-25)27-11-10-26(17-29(27)35(37,38)39)50(47,48)14-13-49-3;1-21(2)39-31-23(19-35-33(37-31)36-24-7-5-22(6-8-24)30-20-38(3)13-16-43-30)17-28(32(39)40)27-10-9-26(18-29(27)34)44(4,41)25-11-14-42-15-12-25;1-43(41,22-3-4-22)23-5-6-24(26(32)16-23)25-14-19-17-35-31(37-29(19)39(30(25)40)21-8-13-42-18-21)36-20-2-7-28(27(33)15-20)38-11-9-34-10-12-38;1-19-8-10-24(28(14-19)41(3)40)25-15-21-18-34-31(36-29(21)38(30(25)39)23-6-4-5-7-23)35-22-9-11-27(26(32)16-22)37-13-12-33-17-20(37)2;;;;/h4-12,15-18,21-22,41H,13-14,19-20H2,1-3H3,(H,40,42,43);5-10,17-19,21,25,30H,4,11-16,20H2,1-3H3,(H,35,36,37);2,5-7,14-17,21-22,34H,1,3-4,8-13,18H2,(H,35,36,37);8-11,14-16,18,20,23,33H,4-7,12-13,17H2,1-3H3,(H,34,35,36);4*1H/t21-,22?;;;;;;;/m1......./s1
• InChIKey: RPWBUMXWSCKHTK-MOBCICAPSA-N
• XLogP: 23.25
• TPSA: 401.33 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 36
• Rotatable Bonds: 29
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2568.98
LogP ≤ 5	23.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	36

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-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-methylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[4-(2-methoxyethylsulfonyl)-2-(trifluoromethyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The IUPAC name of 6-[2-chloro-4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-methylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[4-(2-methoxyethylsulfonyl)-2-(trifluoromethyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (CID 160694813) is 6-[2-chloro-4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-methylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[4-(2-methoxyethylsulfonyl)-2-(trifluoromethyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.

What is the SMILES notation for 6-[2-chloro-4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-methylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[4-(2-methoxyethylsulfonyl)-2-(trifluoromethyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The canonical SMILES for 6-[2-chloro-4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-methylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[4-(2-methoxyethylsulfonyl)-2-(trifluoromethyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is C=S(=O)(c1ccc(-c2cc3cnc(Nc4ccc(C5CN(C)CCS5)cc4)nc3n(C(C)C)c2=O)c(F)c1)C1CCOCC1.C=S(=O)(c1ccc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(Cl)c4)nc3n(C3CCOC3)c2=O)c(Cl)c1)C1CC1.COCCS(=O)(=O)c1ccc(-c2cc3cnc(Nc4ccc(N5CC(C)N[C@H](C)C5)c(F)c4)nc3n(-c3ccccc3)c2=O)c(C(F)(F)F)c1.Cc1ccc(-c2cc3cnc(Nc4ccc(N5CCNCC5C)c(F)c4)nc3n(C3CCCC3)c2=O)c(S(C)=O)c1.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 6-[2-chloro-4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-methylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[4-(2-methoxyethylsulfonyl)-2-(trifluoromethyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The InChIKey is RPWBUMXWSCKHTK-MOBCICAPSA-N. The full InChI is InChI=1S/C35H34F4N6O4S.C33H38FN5O3S2.C31H32Cl2N6O3S.C31H35FN6O2S.4H2/c1-21-19-44(20-22(2)41-21)31-12-9-24(16-30(31)36)42-34-40-18-23-15-28(33(46)45(32(23)43-34)25-7-5-4-6-8-25)27-11-10-26(17-29(27)35(37,38)39)50(47,48)14-13-49-3;1-21(2)39-31-23(19-35-33(37-31)36-24-7-5-22(6-8-24)30-20-38(3)13-16-43-30)17-28(32(39)40)27-10-9-26(18-29(27)34)44(4,41)25-11-14-42-15-12-25;1-43(41,22-3-4-22)23-5-6-24(26(32)16-23)25-14-19-17-35-31(37-29(19)39(30(25)40)21-8-13-42-18-21)36-20-2-7-28(27(33)15-20)38-11-9-34-10-12-38;1-19-8-10-24(28(14-19)41(3)40)25-15-21-18-34-31(36-29(21)38(30(25)39)23-6-4-5-7-23)35-22-9-11-27(26(32)16-22)37-13-12-33-17-20(37)2;;;;/h4-12,15-18,21-22,41H,13-14,19-20H2,1-3H3,(H,40,42,43);5-10,17-19,21,25,30H,4,11-16,20H2,1-3H3,(H,35,36,37);2,5-7,14-17,21-22,34H,1,3-4,8-13,18H2,(H,35,36,37);8-11,14-16,18,20,23,33H,4-7,12-13,17H2,1-3H3,(H,34,35,36);4*1H/t21-,22?;;;;;;;/m1......./s1.

What are the key properties of 6-[2-chloro-4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-methylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[4-(2-methoxyethylsulfonyl)-2-(trifluoromethyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

6-[2-chloro-4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-methylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[4-(2-methoxyethylsulfonyl)-2-(trifluoromethyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen has a molecular weight of 2568.98 g/mol, XLogP of 23.25, 29 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-chloro-4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(3-chloro-4-piperazin-1-ylanilino)-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-(4-methyl-2-methylsulfinylphenyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[4-(2-methoxyethylsulfonyl)-2-(trifluoromethyl)phenyl]-8-phenylpyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-[methylidene-(oxan-4-yl)-oxo-λ6-sulfanyl]phenyl]-2-[4-(4-methylthiomorpholin-2-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is sourced from PubChem (CID 160694813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).