6-[2-chloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-2-[4-(piperidin-4-ylamino)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;8-phenyl-2-[4-(piperidin-3-ylamino)anilino]-6-[4-thiophen-2-ylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one

C131H138Cl4F9N27O10S5 — CID 158759869

About 6-[2-chloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-2-[4-(piperidin-4-ylamino)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;8-phenyl-2-[4-(piperidin-3-ylamino)anilino]-6-[4-thiophen-2-ylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one

6-[2-chloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-2-[4-(piperidin-4-ylamino)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;8-phenyl-2-[4-(piperidin-3-ylamino)anilino]-6-[4-thiophen-2-ylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158759869) has the molecular formula C131H138Cl4F9N27O10S5 and a molecular weight of 2723.85 g/mol. Its IUPAC name is 6-[2-chloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-2-[4-(piperidin-4-ylamino)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;8-phenyl-2-[4-(piperidin-3-ylamino)anilino]-6-[4-thiophen-2-ylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[2-chloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-2-[4-(piperidin-4-ylamino)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;8-phenyl-2-[4-(piperidin-3-ylamino)anilino]-6-[4-thiophen-2-ylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158759869
• Molecular Formula: C131H138Cl4F9N27O10S5
• Molecular Weight: 2723.85 g/mol
• Exact Mass: 2719.83
• IUPAC Name: 6-[2-chloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-2-[4-(piperidin-4-ylamino)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;8-phenyl-2-[4-(piperidin-3-ylamino)anilino]-6-[4-thiophen-2-ylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=S(=O)(CC(F)(F)F)c1cnc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(C)c4)nc3n(CCN(C)C)c2=O)c(Cl)c1.C=S(=O)(c1ccncc1)c1ccc(-c2cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n(C3CCOC3)c2=O)c(Cl)c1.C=S(c1cc(Cl)c(-c2cc3cnc(Nc4ccc(NC5CCNCC5)cc4)nc3n(CC(F)(F)F)c2=O)c(Cl)c1)C1CCOCC1.O=c1c(-c2ccc(S(=O)(=O)c3cccs3)cc2C(F)(F)F)cc2cnc(Nc3ccc(NC4CCCNC4)cc3)nc2n1-c1ccccc1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C35H29F3N6O3S2.C34H34ClN7O3S.C32H33Cl2F3N6O2S.C30H34ClF3N8O2S.4H2/c36-35(37,38)30-19-27(49(46,47)31-9-5-17-48-31)14-15-28(30)29-18-22-20-40-34(43-32(22)44(33(29)45)26-7-2-1-3-8-26)42-24-12-10-23(11-13-24)41-25-6-4-16-39-21-25;1-40-14-16-41(17-15-40)25-5-3-24(4-6-25)38-34-37-21-23-19-30(33(43)42(32(23)39-34)26-11-18-45-22-26)29-8-7-28(20-31(29)35)46(2,44)27-9-12-36-13-10-27;1-46(23-8-12-45-13-9-23)24-15-26(33)28(27(34)16-24)25-14-19-17-39-31(42-29(19)43(30(25)44)18-32(35,36)37)41-21-4-2-20(3-5-21)40-22-6-10-38-11-7-22;1-19-13-21(5-6-25(19)41-9-7-35-8-10-41)38-29-37-16-20-14-23(28(43)42(27(20)39-29)12-11-40(2)3)26-24(31)15-22(17-36-26)45(4,44)18-30(32,33)34;;;;/h1-3,5,7-15,17-20,25,39,41H,4,6,16,21H2,(H,40,42,43);3-10,12-13,19-21,26H,2,11,14-18,22H2,1H3,(H,37,38,39);2-5,14-17,22-23,38,40H,1,6-13,18H2,(H,39,41,42);5-6,13-17,35H,4,7-12,18H2,1-3H3,(H,37,38,39);4*1H
• InChIKey: IONJSALPALOMFS-UHFFFAOYSA-N
• XLogP: 24.99
• TPSA: 424.87 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 38
• Rotatable Bonds: 32
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2723.85
LogP ≤ 5	24.99
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	38

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-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-2-[4-(piperidin-4-ylamino)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;8-phenyl-2-[4-(piperidin-3-ylamino)anilino]-6-[4-thiophen-2-ylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[2-chloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-2-[4-(piperidin-4-ylamino)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;8-phenyl-2-[4-(piperidin-3-ylamino)anilino]-6-[4-thiophen-2-ylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one (CID 158759869) is 6-[2-chloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-2-[4-(piperidin-4-ylamino)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;8-phenyl-2-[4-(piperidin-3-ylamino)anilino]-6-[4-thiophen-2-ylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[2-chloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-2-[4-(piperidin-4-ylamino)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;8-phenyl-2-[4-(piperidin-3-ylamino)anilino]-6-[4-thiophen-2-ylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[2-chloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-2-[4-(piperidin-4-ylamino)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;8-phenyl-2-[4-(piperidin-3-ylamino)anilino]-6-[4-thiophen-2-ylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one is C=S(=O)(CC(F)(F)F)c1cnc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(C)c4)nc3n(CCN(C)C)c2=O)c(Cl)c1.C=S(=O)(c1ccncc1)c1ccc(-c2cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n(C3CCOC3)c2=O)c(Cl)c1.C=S(c1cc(Cl)c(-c2cc3cnc(Nc4ccc(NC5CCNCC5)cc4)nc3n(CC(F)(F)F)c2=O)c(Cl)c1)C1CCOCC1.O=c1c(-c2ccc(S(=O)(=O)c3cccs3)cc2C(F)(F)F)cc2cnc(Nc3ccc(NC4CCCNC4)cc3)nc2n1-c1ccccc1.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 6-[2-chloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-2-[4-(piperidin-4-ylamino)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;8-phenyl-2-[4-(piperidin-3-ylamino)anilino]-6-[4-thiophen-2-ylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is IONJSALPALOMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F3N6O3S2.C34H34ClN7O3S.C32H33Cl2F3N6O2S.C30H34ClF3N8O2S.4H2/c36-35(37,38)30-19-27(49(46,47)31-9-5-17-48-31)14-15-28(30)29-18-22-20-40-34(43-32(22)44(33(29)45)26-7-2-1-3-8-26)42-24-12-10-23(11-13-24)41-25-6-4-16-39-21-25;1-40-14-16-41(17-15-40)25-5-3-24(4-6-25)38-34-37-21-23-19-30(33(43)42(32(23)39-34)26-11-18-45-22-26)29-8-7-28(20-31(29)35)46(2,44)27-9-12-36-13-10-27;1-46(23-8-12-45-13-9-23)24-15-26(33)28(27(34)16-24)25-14-19-17-39-31(42-29(19)43(30(25)44)18-32(35,36)37)41-21-4-2-20(3-5-21)40-22-6-10-38-11-7-22;1-19-13-21(5-6-25(19)41-9-7-35-8-10-41)38-29-37-16-20-14-23(28(43)42(27(20)39-29)12-11-40(2)3)26-24(31)15-22(17-36-26)45(4,44)18-30(32,33)34;;;;/h1-3,5,7-15,17-20,25,39,41H,4,6,16,21H2,(H,40,42,43);3-10,12-13,19-21,26H,2,11,14-18,22H2,1H3,(H,37,38,39);2-5,14-17,22-23,38,40H,1,6-13,18H2,(H,39,41,42);5-6,13-17,35H,4,7-12,18H2,1-3H3,(H,37,38,39);4*1H.

What are the key properties of 6-[2-chloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-2-[4-(piperidin-4-ylamino)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;8-phenyl-2-[4-(piperidin-3-ylamino)anilino]-6-[4-thiophen-2-ylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?

6-[2-chloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-2-[4-(piperidin-4-ylamino)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;8-phenyl-2-[4-(piperidin-3-ylamino)anilino]-6-[4-thiophen-2-ylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2723.85 g/mol, XLogP of 24.99, 32 rotatable bonds, 9 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-chloro-4-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-[3-chloro-5-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]-2-pyridinyl]-8-[2-(dimethylamino)ethyl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2,6-dichloro-4-[methylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-2-[4-(piperidin-4-ylamino)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;8-phenyl-2-[4-(piperidin-3-ylamino)anilino]-6-[4-thiophen-2-ylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158759869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).