2-(3-chloro-4-piperazin-1-ylanilino)-8-[(2-methylphenyl)methyl]-6-(5-methyl-1-thiophen-2-ylsulfonylimidazol-4-yl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[4-(ethyl-methylidene-oxo-λ6-sulfanyl)-1-methylimidazol-2-yl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;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

C97H107ClF2N26O10S5 — CID 158569290

About 2-(3-chloro-4-piperazin-1-ylanilino)-8-[(2-methylphenyl)methyl]-6-(5-methyl-1-thiophen-2-ylsulfonylimidazol-4-yl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[4-(ethyl-methylidene-oxo-λ6-sulfanyl)-1-methylimidazol-2-yl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;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

2-(3-chloro-4-piperazin-1-ylanilino)-8-[(2-methylphenyl)methyl]-6-(5-methyl-1-thiophen-2-ylsulfonylimidazol-4-yl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[4-(ethyl-methylidene-oxo-λ6-sulfanyl)-1-methylimidazol-2-yl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;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 (PubChem CID 158569290) has the molecular formula C97H107ClF2N26O10S5 and a molecular weight of 2030.88 g/mol. Its IUPAC name is 2-(3-chloro-4-piperazin-1-ylanilino)-8-[(2-methylphenyl)methyl]-6-(5-methyl-1-thiophen-2-ylsulfonylimidazol-4-yl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[4-(ethyl-methylidene-oxo-λ6-sulfanyl)-1-methylimidazol-2-yl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;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.

Molecular Properties

• Compound Name: 2-(3-chloro-4-piperazin-1-ylanilino)-8-[(2-methylphenyl)methyl]-6-(5-methyl-1-thiophen-2-ylsulfonylimidazol-4-yl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[4-(ethyl-methylidene-oxo-λ6-sulfanyl)-1-methylimidazol-2-yl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;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
• PubChem CID: 158569290
• Molecular Formula: C97H107ClF2N26O10S5
• Molecular Weight: 2030.88 g/mol
• Exact Mass: 2028.69
• IUPAC Name: 2-(3-chloro-4-piperazin-1-ylanilino)-8-[(2-methylphenyl)methyl]-6-(5-methyl-1-thiophen-2-ylsulfonylimidazol-4-yl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[4-(ethyl-methylidene-oxo-λ6-sulfanyl)-1-methylimidazol-2-yl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;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
• SMILES: C=S(=O)(CC)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.Cc1ccccc1Cn1c(=O)c(-c2ncn(S(=O)(=O)c3cccs3)c2C)cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc21
• InChI: InChI=1S/C35H38FN9O3S.C33H31ClN8O3S2.C29H38FN9O4S2/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;1-21-6-3-4-7-23(21)19-41-31-24(16-26(32(41)43)30-22(2)42(20-37-30)47(44,45)29-8-5-15-46-29)18-36-33(39-31)38-25-9-10-28(27(34)17-25)40-13-11-35-12-14-40;1-7-44(5,41)25-18-36(3)27(34-25)22-14-20-17-32-29(35-26(20)39(28(22)40)13-12-37(4)45(6,42)43)33-21-8-9-24(23(30)15-21)38-11-10-31-16-19(38)2/h3-10,19-22,24,38H,2,11-18,23H2,1H3,(H,40,41,42);3-10,15-18,20,35H,11-14,19H2,1-2H3,(H,36,38,39);8-9,14-15,17-19,31H,5,7,10-13,16H2,1-4,6H3,(H,32,33,35)
• InChIKey: HRWPBXRCGFUIQQ-UHFFFAOYSA-N
• XLogP: 10.68
• TPSA: 404.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 36
• Rotatable Bonds: 27
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2030.88
LogP ≤ 5	10.68
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)-8-[(2-methylphenyl)methyl]-6-(5-methyl-1-thiophen-2-ylsulfonylimidazol-4-yl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[4-(ethyl-methylidene-oxo-λ6-sulfanyl)-1-methylimidazol-2-yl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;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?

The IUPAC name of 2-(3-chloro-4-piperazin-1-ylanilino)-8-[(2-methylphenyl)methyl]-6-(5-methyl-1-thiophen-2-ylsulfonylimidazol-4-yl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[4-(ethyl-methylidene-oxo-λ6-sulfanyl)-1-methylimidazol-2-yl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;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 (CID 158569290) is 2-(3-chloro-4-piperazin-1-ylanilino)-8-[(2-methylphenyl)methyl]-6-(5-methyl-1-thiophen-2-ylsulfonylimidazol-4-yl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[4-(ethyl-methylidene-oxo-λ6-sulfanyl)-1-methylimidazol-2-yl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;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.

What is the SMILES notation for 2-(3-chloro-4-piperazin-1-ylanilino)-8-[(2-methylphenyl)methyl]-6-(5-methyl-1-thiophen-2-ylsulfonylimidazol-4-yl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[4-(ethyl-methylidene-oxo-λ6-sulfanyl)-1-methylimidazol-2-yl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;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?

The canonical SMILES for 2-(3-chloro-4-piperazin-1-ylanilino)-8-[(2-methylphenyl)methyl]-6-(5-methyl-1-thiophen-2-ylsulfonylimidazol-4-yl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[4-(ethyl-methylidene-oxo-λ6-sulfanyl)-1-methylimidazol-2-yl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;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 is C=S(=O)(CC)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.Cc1ccccc1Cn1c(=O)c(-c2ncn(S(=O)(=O)c3cccs3)c2C)cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc21.

What is the InChIKey of 2-(3-chloro-4-piperazin-1-ylanilino)-8-[(2-methylphenyl)methyl]-6-(5-methyl-1-thiophen-2-ylsulfonylimidazol-4-yl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[4-(ethyl-methylidene-oxo-λ6-sulfanyl)-1-methylimidazol-2-yl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;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?

The InChIKey is HRWPBXRCGFUIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN9O3S.C33H31ClN8O3S2.C29H38FN9O4S2/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;1-21-6-3-4-7-23(21)19-41-31-24(16-26(32(41)43)30-22(2)42(20-37-30)47(44,45)29-8-5-15-46-29)18-36-33(39-31)38-25-9-10-28(27(34)17-25)40-13-11-35-12-14-40;1-7-44(5,41)25-18-36(3)27(34-25)22-14-20-17-32-29(35-26(20)39(28(22)40)13-12-37(4)45(6,42)43)33-21-8-9-24(23(30)15-21)38-11-10-31-16-19(38)2/h3-10,19-22,24,38H,2,11-18,23H2,1H3,(H,40,41,42);3-10,15-18,20,35H,11-14,19H2,1-2H3,(H,36,38,39);8-9,14-15,17-19,31H,5,7,10-13,16H2,1-4,6H3,(H,32,33,35).

What are the key properties of 2-(3-chloro-4-piperazin-1-ylanilino)-8-[(2-methylphenyl)methyl]-6-(5-methyl-1-thiophen-2-ylsulfonylimidazol-4-yl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[4-(ethyl-methylidene-oxo-λ6-sulfanyl)-1-methylimidazol-2-yl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;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?

2-(3-chloro-4-piperazin-1-ylanilino)-8-[(2-methylphenyl)methyl]-6-(5-methyl-1-thiophen-2-ylsulfonylimidazol-4-yl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[4-(ethyl-methylidene-oxo-λ6-sulfanyl)-1-methylimidazol-2-yl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;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 has a molecular weight of 2030.88 g/mol, XLogP of 10.68, 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)-8-[(2-methylphenyl)methyl]-6-(5-methyl-1-thiophen-2-ylsulfonylimidazol-4-yl)pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[4-(ethyl-methylidene-oxo-λ6-sulfanyl)-1-methylimidazol-2-yl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;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 is sourced from PubChem (CID 158569290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).