2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[[2-(cyclopenten-1-yl)furan-3-yl]methyl]-6-(1-cyclopropylethenyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-ylanilino)-8-[[3-(1,3-thiazol-2-yl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)-8-[(2-pyrrolidin-3-ylpyrazol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;methane;6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(1-pyridin-4-ylimidazol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

C128H145F4N33O5S — CID 159590643

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[[2-(cyclopenten-1-yl)furan-3-yl]methyl]-6-(1-cyclopropylethenyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-ylanilino)-8-[[3-(1,3-thiazol-2-yl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)-8-[(2-pyrrolidin-3-ylpyrazol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;methane;6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(1-pyridin-4-ylimidazol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[[2-(cyclopenten-1-yl)furan-3-yl]methyl]-6-(1-cyclopropylethenyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-ylanilino)-8-[[3-(1,3-thiazol-2-yl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)-8-[(2-pyrrolidin-3-ylpyrazol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;methane;6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(1-pyridin-4-ylimidazol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159590643) has the molecular formula C128H145F4N33O5S and a molecular weight of 2333.85 g/mol. Its IUPAC name is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[[2-(cyclopenten-1-yl)furan-3-yl]methyl]-6-(1-cyclopropylethenyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-ylanilino)-8-[[3-(1,3-thiazol-2-yl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)-8-[(2-pyrrolidin-3-ylpyrazol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;methane;6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(1-pyridin-4-ylimidazol-2-yl)methyl]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)anilino]-8-[[2-(cyclopenten-1-yl)furan-3-yl]methyl]-6-(1-cyclopropylethenyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-ylanilino)-8-[[3-(1,3-thiazol-2-yl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)-8-[(2-pyrrolidin-3-ylpyrazol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;methane;6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(1-pyridin-4-ylimidazol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159590643
• Molecular Formula: C128H145F4N33O5S
• Molecular Weight: 2333.85 g/mol
• Exact Mass: 2332.18
• IUPAC Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[[2-(cyclopenten-1-yl)furan-3-yl]methyl]-6-(1-cyclopropylethenyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-ylanilino)-8-[[3-(1,3-thiazol-2-yl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)-8-[(2-pyrrolidin-3-ylpyrazol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;methane;6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(1-pyridin-4-ylimidazol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C.C=C(c1cc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n(Cc2cncn2-c2nccs2)c1=O)N(C)C.C=C(c1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n(Cc2ccoc2C2=CCCC2)c1=O)C1CC1.C=C(c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(Cc2ccnn2C2CCNC2)c1=O)C(C)C.CCC(CC)c1cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n(Cc2nccn2-c2ccncc2)c1=O
• InChI: InChI=1S/C35H38N6O2.C32H34F3N9O.C32H40FN9O.C28H29N9OS.CH4/c1-23(24-8-9-24)31-19-27-20-36-35(37-28-10-12-29(13-11-28)40-17-16-39-15-4-7-30(39)22-40)38-33(27)41(34(31)42)21-26-14-18-43-32(26)25-5-2-3-6-25;1-3-21(4-2)25-17-22-19-39-31(40-23-5-6-27(26(18-23)32(33,34)35)42-14-11-37-12-15-42)41-29(22)44(30(25)45)20-28-38-13-16-43(28)24-7-9-36-10-8-24;1-19(2)22(5)27-12-23-14-35-32(38-24-6-7-29(28(33)13-24)40-16-20(3)37-21(4)17-40)39-30(23)41(31(27)43)18-26-9-11-36-42(26)25-8-10-34-15-25;1-18(35(2)3)24-12-21-14-32-27(33-22-6-4-19(5-7-22)20-8-9-29-13-20)34-25(21)36(26(24)38)16-23-15-30-17-37(23)28-31-10-11-39-28;/h5,10-14,18-20,24,30H,1-4,6-9,15-17,21-22H2,(H,36,37,38);5-10,13,16-19,21,37H,3-4,11-12,14-15,20H2,1-2H3,(H,39,40,41);6-7,9,11-14,19-21,25,34,37H,5,8,10,15-18H2,1-4H3,(H,35,38,39);4-7,10-12,14-15,17,20,29H,1,8-9,13,16H2,2-3H3,(H,32,33,34);1H4/t;;20-,21+,25?
• InChIKey: MKESBMPLKVLIFA-BUZPJFPYSA-N
• XLogP: 20.73
• TPSA: 395.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 39
• Rotatable Bonds: 33
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2333.85
LogP ≤ 5	20.73
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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]-8-[[2-(cyclopenten-1-yl)furan-3-yl]methyl]-6-(1-cyclopropylethenyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-ylanilino)-8-[[3-(1,3-thiazol-2-yl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)-8-[(2-pyrrolidin-3-ylpyrazol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;methane;6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(1-pyridin-4-ylimidazol-2-yl)methyl]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)anilino]-8-[[2-(cyclopenten-1-yl)furan-3-yl]methyl]-6-(1-cyclopropylethenyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-ylanilino)-8-[[3-(1,3-thiazol-2-yl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)-8-[(2-pyrrolidin-3-ylpyrazol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;methane;6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(1-pyridin-4-ylimidazol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (CID 159590643) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[[2-(cyclopenten-1-yl)furan-3-yl]methyl]-6-(1-cyclopropylethenyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-ylanilino)-8-[[3-(1,3-thiazol-2-yl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)-8-[(2-pyrrolidin-3-ylpyrazol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;methane;6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(1-pyridin-4-ylimidazol-2-yl)methyl]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)anilino]-8-[[2-(cyclopenten-1-yl)furan-3-yl]methyl]-6-(1-cyclopropylethenyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-ylanilino)-8-[[3-(1,3-thiazol-2-yl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)-8-[(2-pyrrolidin-3-ylpyrazol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;methane;6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(1-pyridin-4-ylimidazol-2-yl)methyl]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)anilino]-8-[[2-(cyclopenten-1-yl)furan-3-yl]methyl]-6-(1-cyclopropylethenyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-ylanilino)-8-[[3-(1,3-thiazol-2-yl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)-8-[(2-pyrrolidin-3-ylpyrazol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;methane;6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(1-pyridin-4-ylimidazol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is C.C=C(c1cc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n(Cc2cncn2-c2nccs2)c1=O)N(C)C.C=C(c1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n(Cc2ccoc2C2=CCCC2)c1=O)C1CC1.C=C(c1cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc2n(Cc2ccnn2C2CCNC2)c1=O)C(C)C.CCC(CC)c1cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n(Cc2nccn2-c2ccncc2)c1=O.

What is the InChIKey of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[[2-(cyclopenten-1-yl)furan-3-yl]methyl]-6-(1-cyclopropylethenyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-ylanilino)-8-[[3-(1,3-thiazol-2-yl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)-8-[(2-pyrrolidin-3-ylpyrazol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;methane;6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(1-pyridin-4-ylimidazol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is MKESBMPLKVLIFA-BUZPJFPYSA-N. The full InChI is InChI=1S/C35H38N6O2.C32H34F3N9O.C32H40FN9O.C28H29N9OS.CH4/c1-23(24-8-9-24)31-19-27-20-36-35(37-28-10-12-29(13-11-28)40-17-16-39-15-4-7-30(39)22-40)38-33(27)41(34(31)42)21-26-14-18-43-32(26)25-5-2-3-6-25;1-3-21(4-2)25-17-22-19-39-31(40-23-5-6-27(26(18-23)32(33,34)35)42-14-11-37-12-15-42)41-29(22)44(30(25)45)20-28-38-13-16-43(28)24-7-9-36-10-8-24;1-19(2)22(5)27-12-23-14-35-32(38-24-6-7-29(28(33)13-24)40-16-20(3)37-21(4)17-40)39-30(23)41(31(27)43)18-26-9-11-36-42(26)25-8-10-34-15-25;1-18(35(2)3)24-12-21-14-32-27(33-22-6-4-19(5-7-22)20-8-9-29-13-20)34-25(21)36(26(24)38)16-23-15-30-17-37(23)28-31-10-11-39-28;/h5,10-14,18-20,24,30H,1-4,6-9,15-17,21-22H2,(H,36,37,38);5-10,13,16-19,21,37H,3-4,11-12,14-15,20H2,1-2H3,(H,39,40,41);6-7,9,11-14,19-21,25,34,37H,5,8,10,15-18H2,1-4H3,(H,35,38,39);4-7,10-12,14-15,17,20,29H,1,8-9,13,16H2,2-3H3,(H,32,33,34);1H4/t;;20-,21+,25?;;.

What are the key properties of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[[2-(cyclopenten-1-yl)furan-3-yl]methyl]-6-(1-cyclopropylethenyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-ylanilino)-8-[[3-(1,3-thiazol-2-yl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)-8-[(2-pyrrolidin-3-ylpyrazol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;methane;6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(1-pyridin-4-ylimidazol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[[2-(cyclopenten-1-yl)furan-3-yl]methyl]-6-(1-cyclopropylethenyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-ylanilino)-8-[[3-(1,3-thiazol-2-yl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)-8-[(2-pyrrolidin-3-ylpyrazol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;methane;6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(1-pyridin-4-ylimidazol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2333.85 g/mol, XLogP of 20.73, 33 rotatable bonds, 8 hydrogen bond donors, and 39 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]-8-[[2-(cyclopenten-1-yl)furan-3-yl]methyl]-6-(1-cyclopropylethenyl)pyrido[2,3-d]pyrimidin-7-one;6-[1-(dimethylamino)ethenyl]-2-(4-pyrrolidin-3-ylanilino)-8-[[3-(1,3-thiazol-2-yl)imidazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(3-methylbut-1-en-2-yl)-8-[(2-pyrrolidin-3-ylpyrazol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;methane;6-pentan-3-yl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(1-pyridin-4-ylimidazol-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159590643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).