2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluoroanilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(3-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylphenyl)methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3-(2-fluorophenyl)prop-1-ynyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one

C142H134ClF9N28O4 — CID 162051121

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluoroanilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(3-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylphenyl)methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3-(2-fluorophenyl)prop-1-ynyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluoroanilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(3-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylphenyl)methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3-(2-fluorophenyl)prop-1-ynyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 162051121) has the molecular formula C142H134ClF9N28O4 and a molecular weight of 2503.26 g/mol. Its IUPAC name is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluoroanilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(3-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylphenyl)methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3-(2-fluorophenyl)prop-1-ynyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluoroanilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(3-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylphenyl)methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3-(2-fluorophenyl)prop-1-ynyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 162051121
• Molecular Formula: C142H134ClF9N28O4
• Molecular Weight: 2503.26 g/mol
• Exact Mass: 2501.07
• IUPAC Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluoroanilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(3-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylphenyl)methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3-(2-fluorophenyl)prop-1-ynyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC1=C(C#Cc2cc3cnc(Nc4ccc(N5CCN6CCCC6C5)c(F)c4)nc3n(Cc3ccc(C(F)(F)F)cc3)c2=O)N=CC1.C[C@@H]1CN(c2ccc(Nc3ncc4cc(C#CCc5ccccc5F)c(=O)n(Cc5ccccc5C5CCCC5)c4n3)cc2F)C[C@H](C)N1.Cc1ccc(C#Cc2cc3cnc(Nc4ccc(N5CCNCC5)c(C(F)(F)F)c4)nc3n(CCN(C)C)c2=O)cc1.Cc1ccccc1C#Cc1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(Cc2cccc(-n3cccn3)c2)c1=O
• InChI: InChI=1S/C40H40F2N6O.C36H31ClN8O.C35H31F4N7O.C31H32F3N7O/c1-26-23-47(24-27(2)44-26)37-19-18-33(21-36(37)42)45-40-43-22-32-20-30(15-9-14-29-12-6-8-17-35(29)41)39(49)48(38(32)46-40)25-31-13-5-7-16-34(31)28-10-3-4-11-28;1-25-6-2-3-8-27(25)10-11-28-21-29-23-39-36(41-30-12-13-33(32(37)22-30)43-18-15-38-16-19-43)42-34(29)44(35(28)46)24-26-7-4-9-31(20-26)45-17-5-14-40-45;1-22-12-13-40-30(22)10-6-24-17-25-19-41-34(43-32(25)46(33(24)47)20-23-4-7-26(8-5-23)35(37,38)39)42-27-9-11-31(29(36)18-27)45-16-15-44-14-2-3-28(44)21-45;1-21-4-6-22(7-5-21)8-9-23-18-24-20-36-30(38-28(24)41(29(23)42)17-16-39(2)3)37-25-10-11-27(26(19-25)31(32,33)34)40-14-12-35-13-15-40/h5-8,12-13,16-22,26-28,44H,3-4,10-11,14,23-25H2,1-2H3,(H,43,45,46);2-9,12-14,17,20-23,38H,15-16,18-19,24H2,1H3,(H,39,41,42);4-5,7-9,11,13,17-19,28H,2-3,12,14-16,20-21H2,1H3,(H,41,42,43);4-7,10-11,18-20,35H,12-17H2,1-3H3,(H,36,37,38)/t26-,27+
• InChIKey: YYOGLYRLSAEIEI-QTLCGQCSSA-N
• XLogP: 23.20
• TPSA: 324.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 32
• Rotatable Bonds: 24
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2503.26
LogP ≤ 5	23.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluoroanilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(3-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylphenyl)methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3-(2-fluorophenyl)prop-1-ynyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluoroanilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(3-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylphenyl)methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3-(2-fluorophenyl)prop-1-ynyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 162051121) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluoroanilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(3-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylphenyl)methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3-(2-fluorophenyl)prop-1-ynyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluoroanilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(3-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylphenyl)methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3-(2-fluorophenyl)prop-1-ynyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluoroanilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(3-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylphenyl)methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3-(2-fluorophenyl)prop-1-ynyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one is CC1=C(C#Cc2cc3cnc(Nc4ccc(N5CCN6CCCC6C5)c(F)c4)nc3n(Cc3ccc(C(F)(F)F)cc3)c2=O)N=CC1.C[C@@H]1CN(c2ccc(Nc3ncc4cc(C#CCc5ccccc5F)c(=O)n(Cc5ccccc5C5CCCC5)c4n3)cc2F)C[C@H](C)N1.Cc1ccc(C#Cc2cc3cnc(Nc4ccc(N5CCNCC5)c(C(F)(F)F)c4)nc3n(CCN(C)C)c2=O)cc1.Cc1ccccc1C#Cc1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(Cc2cccc(-n3cccn3)c2)c1=O.

What is the InChIKey of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluoroanilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(3-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylphenyl)methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3-(2-fluorophenyl)prop-1-ynyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is YYOGLYRLSAEIEI-QTLCGQCSSA-N. The full InChI is InChI=1S/C40H40F2N6O.C36H31ClN8O.C35H31F4N7O.C31H32F3N7O/c1-26-23-47(24-27(2)44-26)37-19-18-33(21-36(37)42)45-40-43-22-32-20-30(15-9-14-29-12-6-8-17-35(29)41)39(49)48(38(32)46-40)25-31-13-5-7-16-34(31)28-10-3-4-11-28;1-25-6-2-3-8-27(25)10-11-28-21-29-23-39-36(41-30-12-13-33(32(37)22-30)43-18-15-38-16-19-43)42-34(29)44(35(28)46)24-26-7-4-9-31(20-26)45-17-5-14-40-45;1-22-12-13-40-30(22)10-6-24-17-25-19-41-34(43-32(25)46(33(24)47)20-23-4-7-26(8-5-23)35(37,38)39)42-27-9-11-31(29(36)18-27)45-16-15-44-14-2-3-28(44)21-45;1-21-4-6-22(7-5-21)8-9-23-18-24-20-36-30(38-28(24)41(29(23)42)17-16-39(2)3)37-25-10-11-27(26(19-25)31(32,33)34)40-14-12-35-13-15-40/h5-8,12-13,16-22,26-28,44H,3-4,10-11,14,23-25H2,1-2H3,(H,43,45,46);2-9,12-14,17,20-23,38H,15-16,18-19,24H2,1H3,(H,39,41,42);4-5,7-9,11,13,17-19,28H,2-3,12,14-16,20-21H2,1H3,(H,41,42,43);4-7,10-11,18-20,35H,12-17H2,1-3H3,(H,36,37,38)/t26-,27+;;;.

What are the key properties of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluoroanilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(3-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylphenyl)methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3-(2-fluorophenyl)prop-1-ynyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluoroanilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(3-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylphenyl)methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3-(2-fluorophenyl)prop-1-ynyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2503.26 g/mol, XLogP of 23.20, 24 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluoroanilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(2-methylphenyl)ethynyl]-8-[(3-pyrazol-1-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(2-cyclopentylphenyl)methyl]-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[3-(2-fluorophenyl)prop-1-ynyl]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[2-(4-methylphenyl)ethynyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 162051121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).