2-(3-chloro-4-piperazin-1-ylanilino)-6-(5-methyl-1-thiophen-2-ylsulfonylimidazol-4-yl)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-methyl-4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]imidazol-2-yl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;molecular hydrogen

C97H107ClF8N26O10S5 — CID 161012172

About 2-(3-chloro-4-piperazin-1-ylanilino)-6-(5-methyl-1-thiophen-2-ylsulfonylimidazol-4-yl)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-methyl-4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]imidazol-2-yl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;molecular hydrogen

2-(3-chloro-4-piperazin-1-ylanilino)-6-(5-methyl-1-thiophen-2-ylsulfonylimidazol-4-yl)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-methyl-4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]imidazol-2-yl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;molecular hydrogen (PubChem CID 161012172) has the molecular formula C97H107ClF8N26O10S5 and a molecular weight of 2144.87 g/mol. Its IUPAC name is 2-(3-chloro-4-piperazin-1-ylanilino)-6-(5-methyl-1-thiophen-2-ylsulfonylimidazol-4-yl)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-methyl-4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]imidazol-2-yl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: 2-(3-chloro-4-piperazin-1-ylanilino)-6-(5-methyl-1-thiophen-2-ylsulfonylimidazol-4-yl)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-methyl-4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]imidazol-2-yl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;molecular hydrogen
• PubChem CID: 161012172
• Molecular Formula: C97H107ClF8N26O10S5
• Molecular Weight: 2144.87 g/mol
• Exact Mass: 2142.68
• IUPAC Name: 2-(3-chloro-4-piperazin-1-ylanilino)-6-(5-methyl-1-thiophen-2-ylsulfonylimidazol-4-yl)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-methyl-4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]imidazol-2-yl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;molecular hydrogen
• SMILES: C=S(=O)(CC(F)(F)F)c1cn(C)c(-c2cc3cnc(Nc4ccc(N5CCNCC5C)c(F)c4)nc3n(CCN(C)S(C)(=O)=O)c2=O)n1.C=S(=O)(c1ccncc1)c1ccc(-c2cc3cnc(Nc4ccc(N5CCNC(C)C5)c(F)c4)nc3n(CCN3CCOCC3)c2=O)nc1.Cc1c(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(Cl)c4)nc3n(Cc3ccccc3C(F)(F)F)c2=O)ncn1S(=O)(=O)c1cccs1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C35H38FN9O3S.C33H28ClF3N8O3S2.C29H35F4N9O4S2.3H2/c1-24-23-44(12-11-38-24)32-6-3-26(20-30(32)36)41-35-40-21-25-19-29(34(46)45(33(25)42-35)14-13-43-15-17-48-18-16-43)31-5-4-28(22-39-31)49(2,47)27-7-9-37-10-8-27;1-20-29(40-19-45(20)50(47,48)28-7-4-14-49-28)24-15-22-17-39-32(41-23-8-9-27(26(34)16-23)43-12-10-38-11-13-43)42-30(22)44(31(24)46)18-21-5-2-3-6-25(21)33(35,36)37;1-18-14-34-8-9-41(18)23-7-6-20(13-22(23)30)36-28-35-15-19-12-21(26-37-24(16-39(26)2)47(4,44)17-29(31,32)33)27(43)42(25(19)38-28)11-10-40(3)48(5,45)46;;;/h3-10,19-22,24,38H,2,11-18,23H2,1H3,(H,40,41,42);2-9,14-17,19,38H,10-13,18H2,1H3,(H,39,41,42);6-7,12-13,15-16,18,34H,4,8-11,14,17H2,1-3,5H3,(H,35,36,38);3*1H
• InChIKey: TXGLREAMLDVWAR-UHFFFAOYSA-N
• XLogP: 12.67
• TPSA: 404.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 36
• Rotatable Bonds: 27
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2144.87
LogP ≤ 5	12.67
H-Bond Donors ≤ 5	6
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 2-(3-chloro-4-piperazin-1-ylanilino)-6-(5-methyl-1-thiophen-2-ylsulfonylimidazol-4-yl)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-methyl-4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]imidazol-2-yl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;molecular hydrogen?

The IUPAC name of 2-(3-chloro-4-piperazin-1-ylanilino)-6-(5-methyl-1-thiophen-2-ylsulfonylimidazol-4-yl)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-methyl-4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]imidazol-2-yl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;molecular hydrogen (CID 161012172) is 2-(3-chloro-4-piperazin-1-ylanilino)-6-(5-methyl-1-thiophen-2-ylsulfonylimidazol-4-yl)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-methyl-4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]imidazol-2-yl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;molecular hydrogen.

What is the SMILES notation for 2-(3-chloro-4-piperazin-1-ylanilino)-6-(5-methyl-1-thiophen-2-ylsulfonylimidazol-4-yl)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-methyl-4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]imidazol-2-yl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;molecular hydrogen?

The canonical SMILES for 2-(3-chloro-4-piperazin-1-ylanilino)-6-(5-methyl-1-thiophen-2-ylsulfonylimidazol-4-yl)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-methyl-4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]imidazol-2-yl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;molecular hydrogen is C=S(=O)(CC(F)(F)F)c1cn(C)c(-c2cc3cnc(Nc4ccc(N5CCNCC5C)c(F)c4)nc3n(CCN(C)S(C)(=O)=O)c2=O)n1.C=S(=O)(c1ccncc1)c1ccc(-c2cc3cnc(Nc4ccc(N5CCNC(C)C5)c(F)c4)nc3n(CCN3CCOCC3)c2=O)nc1.Cc1c(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(Cl)c4)nc3n(Cc3ccccc3C(F)(F)F)c2=O)ncn1S(=O)(=O)c1cccs1.[H][H].[H][H].[H][H].

What is the InChIKey of 2-(3-chloro-4-piperazin-1-ylanilino)-6-(5-methyl-1-thiophen-2-ylsulfonylimidazol-4-yl)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-methyl-4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]imidazol-2-yl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;molecular hydrogen?

The InChIKey is TXGLREAMLDVWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN9O3S.C33H28ClF3N8O3S2.C29H35F4N9O4S2.3H2/c1-24-23-44(12-11-38-24)32-6-3-26(20-30(32)36)41-35-40-21-25-19-29(34(46)45(33(25)42-35)14-13-43-15-17-48-18-16-43)31-5-4-28(22-39-31)49(2,47)27-7-9-37-10-8-27;1-20-29(40-19-45(20)50(47,48)28-7-4-14-49-28)24-15-22-17-39-32(41-23-8-9-27(26(34)16-23)43-12-10-38-11-13-43)42-30(22)44(31(24)46)18-21-5-2-3-6-25(21)33(35,36)37;1-18-14-34-8-9-41(18)23-7-6-20(13-22(23)30)36-28-35-15-19-12-21(26-37-24(16-39(26)2)47(4,44)17-29(31,32)33)27(43)42(25(19)38-28)11-10-40(3)48(5,45)46;;;/h3-10,19-22,24,38H,2,11-18,23H2,1H3,(H,40,41,42);2-9,14-17,19,38H,10-13,18H2,1H3,(H,39,41,42);6-7,12-13,15-16,18,34H,4,8-11,14,17H2,1-3,5H3,(H,35,36,38);3*1H.

What are the key properties of 2-(3-chloro-4-piperazin-1-ylanilino)-6-(5-methyl-1-thiophen-2-ylsulfonylimidazol-4-yl)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-methyl-4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]imidazol-2-yl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;molecular hydrogen?

2-(3-chloro-4-piperazin-1-ylanilino)-6-(5-methyl-1-thiophen-2-ylsulfonylimidazol-4-yl)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-methyl-4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]imidazol-2-yl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;molecular hydrogen has a molecular weight of 2144.87 g/mol, XLogP of 12.67, 27 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-4-piperazin-1-ylanilino)-6-(5-methyl-1-thiophen-2-ylsulfonylimidazol-4-yl)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)-2-pyridinyl]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-methyl-4-[methylidene-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]imidazol-2-yl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;molecular hydrogen is sourced from PubChem (CID 161012172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).