2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-cyclopentylethynyl)-8-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(cyclopenten-1-yl)ethynyl]-8-[(2-sulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-[[2-(oxan-4-yl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-7-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide

C130H133ClF7N27O6S2 — CID 158385879

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-cyclopentylethynyl)-8-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(cyclopenten-1-yl)ethynyl]-8-[(2-sulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-[[2-(oxan-4-yl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-7-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-cyclopentylethynyl)-8-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(cyclopenten-1-yl)ethynyl]-8-[(2-sulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-[[2-(oxan-4-yl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-7-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide (PubChem CID 158385879) has the molecular formula C130H133ClF7N27O6S2 and a molecular weight of 2402.25 g/mol. Its IUPAC name is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-cyclopentylethynyl)-8-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(cyclopenten-1-yl)ethynyl]-8-[(2-sulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-[[2-(oxan-4-yl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-7-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide.

Molecular Properties

• Compound Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-cyclopentylethynyl)-8-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(cyclopenten-1-yl)ethynyl]-8-[(2-sulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-[[2-(oxan-4-yl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-7-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide
• PubChem CID: 158385879
• Molecular Formula: C130H133ClF7N27O6S2
• Molecular Weight: 2402.25 g/mol
• Exact Mass: 2400.00
• IUPAC Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-cyclopentylethynyl)-8-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(cyclopenten-1-yl)ethynyl]-8-[(2-sulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-[[2-(oxan-4-yl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-7-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide
• SMILES: CCN(C#Cc1cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n(Cc2ccccc2C2CCOCC2)c1=O)CC.C[C@@H]1CN(c2ccc(Nc3ncc4cc(C#CC(=O)N(C)C)c(=O)n(-c5nccs5)c4n3)cc2F)C[C@H](C)N1.O=c1c(C#CC2=CCCC2)cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n1Cc1ccccc1S.O=c1c(C#CC2CCCC2)cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n1Cc1cccc(CC(F)(F)F)c1
• InChI: InChI=1S/C36H40F3N7O2.C36H37F3N6O.C31H29ClN6OS.C27H27FN8O2S/c1-3-44(4-2)16-11-26-21-28-23-41-35(42-29-9-10-32(31(22-29)36(37,38)39)45-17-14-40-15-18-45)43-33(28)46(34(26)47)24-27-7-5-6-8-30(27)25-12-19-48-20-13-25;37-36(38,39)21-26-7-3-8-27(19-26)23-45-33-29(20-28(34(45)46)11-10-25-5-1-2-6-25)22-40-35(42-33)41-30-12-14-31(15-13-30)44-18-17-43-16-4-9-32(43)24-44;32-26-18-25(11-12-27(26)37-15-13-33-14-16-37)35-31-34-19-24-17-22(10-9-21-5-1-2-6-21)30(39)38(29(24)36-31)20-23-7-3-4-8-28(23)40;1-16-14-35(15-17(2)31-16)22-7-6-20(12-21(22)28)32-26-30-13-19-11-18(5-8-23(37)34(3)4)25(38)36(24(19)33-26)27-29-9-10-39-27/h5-10,21-23,25,40H,3-4,12-15,17-20,24H2,1-2H3,(H,41,42,43);3,7-8,12-15,19-20,22,25,32H,1-2,4-6,9,16-18,21,23-24H2,(H,40,41,42);3-5,7-8,11-12,17-19,33,40H,1-2,6,13-16,20H2,(H,34,35,36);6-7,9-13,16-17,31H,14-15H2,1-4H3,(H,30,32,33)/t;;;16-,17+
• InChIKey: GWJGDCMVMIAWPU-YXSFPPBUSA-N
• XLogP: 20.21
• TPSA: 337.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 23
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2402.25
LogP ≤ 5	20.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', '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)anilino]-6-(2-cyclopentylethynyl)-8-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(cyclopenten-1-yl)ethynyl]-8-[(2-sulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-[[2-(oxan-4-yl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-7-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide?

The IUPAC name of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-cyclopentylethynyl)-8-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(cyclopenten-1-yl)ethynyl]-8-[(2-sulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-[[2-(oxan-4-yl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-7-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide (CID 158385879) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-cyclopentylethynyl)-8-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(cyclopenten-1-yl)ethynyl]-8-[(2-sulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-[[2-(oxan-4-yl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-7-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide.

What is the SMILES notation for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-cyclopentylethynyl)-8-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(cyclopenten-1-yl)ethynyl]-8-[(2-sulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-[[2-(oxan-4-yl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-7-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide?

The canonical SMILES for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-cyclopentylethynyl)-8-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(cyclopenten-1-yl)ethynyl]-8-[(2-sulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-[[2-(oxan-4-yl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-7-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide is CCN(C#Cc1cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n(Cc2ccccc2C2CCOCC2)c1=O)CC.C[C@@H]1CN(c2ccc(Nc3ncc4cc(C#CC(=O)N(C)C)c(=O)n(-c5nccs5)c4n3)cc2F)C[C@H](C)N1.O=c1c(C#CC2=CCCC2)cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n1Cc1ccccc1S.O=c1c(C#CC2CCCC2)cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n1Cc1cccc(CC(F)(F)F)c1.

What is the InChIKey of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-cyclopentylethynyl)-8-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(cyclopenten-1-yl)ethynyl]-8-[(2-sulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-[[2-(oxan-4-yl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-7-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide?

The InChIKey is GWJGDCMVMIAWPU-YXSFPPBUSA-N. The full InChI is InChI=1S/C36H40F3N7O2.C36H37F3N6O.C31H29ClN6OS.C27H27FN8O2S/c1-3-44(4-2)16-11-26-21-28-23-41-35(42-29-9-10-32(31(22-29)36(37,38)39)45-17-14-40-15-18-45)43-33(28)46(34(26)47)24-27-7-5-6-8-30(27)25-12-19-48-20-13-25;37-36(38,39)21-26-7-3-8-27(19-26)23-45-33-29(20-28(34(45)46)11-10-25-5-1-2-6-25)22-40-35(42-33)41-30-12-14-31(15-13-30)44-18-17-43-16-4-9-32(43)24-44;32-26-18-25(11-12-27(26)37-15-13-33-14-16-37)35-31-34-19-24-17-22(10-9-21-5-1-2-6-21)30(39)38(29(24)36-31)20-23-7-3-4-8-28(23)40;1-16-14-35(15-17(2)31-16)22-7-6-20(12-21(22)28)32-26-30-13-19-11-18(5-8-23(37)34(3)4)25(38)36(24(19)33-26)27-29-9-10-39-27/h5-10,21-23,25,40H,3-4,12-15,17-20,24H2,1-2H3,(H,41,42,43);3,7-8,12-15,19-20,22,25,32H,1-2,4-6,9,16-18,21,23-24H2,(H,40,41,42);3-5,7-8,11-12,17-19,33,40H,1-2,6,13-16,20H2,(H,34,35,36);6-7,9-13,16-17,31H,14-15H2,1-4H3,(H,30,32,33)/t;;;16-,17+.

What are the key properties of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-cyclopentylethynyl)-8-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(cyclopenten-1-yl)ethynyl]-8-[(2-sulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-[[2-(oxan-4-yl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-7-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide?

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-cyclopentylethynyl)-8-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(cyclopenten-1-yl)ethynyl]-8-[(2-sulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-[[2-(oxan-4-yl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-7-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide has a molecular weight of 2402.25 g/mol, XLogP of 20.21, 23 rotatable bonds, 8 hydrogen bond donors, and 34 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)anilino]-6-(2-cyclopentylethynyl)-8-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-[2-(cyclopenten-1-yl)ethynyl]-8-[(2-sulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(diethylamino)ethynyl]-8-[[2-(oxan-4-yl)phenyl]methyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;3-[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-7-oxo-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-6-yl]-N,N-dimethylprop-2-ynamide is sourced from PubChem (CID 158385879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).