2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-methylcyclopenten-1-yl)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(2-pyridin-4-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one

C88H84BrClF4N24O11S4 — CID 159667357

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-methylcyclopenten-1-yl)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(2-pyridin-4-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-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]-6-(2-methylcyclopenten-1-yl)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(2-pyridin-4-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159667357) has the molecular formula C88H84BrClF4N24O11S4 and a molecular weight of 1973.41 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-methylcyclopenten-1-yl)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(2-pyridin-4-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-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]-6-(2-methylcyclopenten-1-yl)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(2-pyridin-4-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159667357
• Molecular Formula: C88H84BrClF4N24O11S4
• Molecular Weight: 1973.41 g/mol
• Exact Mass: 1970.44
• IUPAC Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-methylcyclopenten-1-yl)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(2-pyridin-4-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC1=C(c2cc3cnc(Nc4ccc(N5CCN6CCCC6C5)cc4)nc3n(Cc3ncoc3S(=O)(=O)c3nccs3)c2=O)CCC1.CC1CNCCN1c1ccc(Nc2ncc3cc(Br)c(=O)n(Cc4ccoc4S(=O)(=O)c4ccncc4)c3n2)cc1F.Cn1ccnc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(Cc2ocnc2S(=O)CC(F)(F)F)c1=O
• InChI: InChI=1S/C33H34N8O4S2.C28H25BrFN7O4S.C27H25ClF3N9O3S/c1-21-4-2-6-26(21)27-16-22-17-35-32(37-23-7-9-24(10-8-23)40-14-13-39-12-3-5-25(39)18-40)38-29(22)41(30(27)42)19-28-31(45-20-36-28)47(43,44)33-34-11-15-46-33;1-17-14-32-9-10-36(17)24-3-2-20(13-23(24)30)34-28-33-15-19-12-22(29)26(38)37(25(19)35-28)16-18-6-11-41-27(18)42(39,40)21-4-7-31-8-5-21;1-38-7-6-33-23(38)18-10-16-12-34-26(36-17-2-3-20(19(28)11-17)39-8-4-32-5-9-39)37-22(16)40(25(18)41)13-21-24(35-15-43-21)44(42)14-27(29,30)31/h7-11,15-17,20,25H,2-6,12-14,18-19H2,1H3,(H,35,37,38);2-8,11-13,15,17,32H,9-10,14,16H2,1H3,(H,33,34,35);2-3,6-7,10-12,15,32H,4-5,8-9,13-14H2,1H3,(H,34,36,37)
• InChIKey: MTORXQVESFYKLM-UHFFFAOYSA-N
• XLogP: 12.91
• TPSA: 410.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 36
• Rotatable Bonds: 23
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1973.41
LogP ≤ 5	12.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	36

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]-6-(2-methylcyclopenten-1-yl)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(2-pyridin-4-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-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]-6-(2-methylcyclopenten-1-yl)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(2-pyridin-4-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 159667357) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-methylcyclopenten-1-yl)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(2-pyridin-4-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-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]-6-(2-methylcyclopenten-1-yl)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(2-pyridin-4-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-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]-6-(2-methylcyclopenten-1-yl)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(2-pyridin-4-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one is CC1=C(c2cc3cnc(Nc4ccc(N5CCN6CCCC6C5)cc4)nc3n(Cc3ncoc3S(=O)(=O)c3nccs3)c2=O)CCC1.CC1CNCCN1c1ccc(Nc2ncc3cc(Br)c(=O)n(Cc4ccoc4S(=O)(=O)c4ccncc4)c3n2)cc1F.Cn1ccnc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(Cc2ocnc2S(=O)CC(F)(F)F)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]-6-(2-methylcyclopenten-1-yl)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(2-pyridin-4-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is MTORXQVESFYKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N8O4S2.C28H25BrFN7O4S.C27H25ClF3N9O3S/c1-21-4-2-6-26(21)27-16-22-17-35-32(37-23-7-9-24(10-8-23)40-14-13-39-12-3-5-25(39)18-40)38-29(22)41(30(27)42)19-28-31(45-20-36-28)47(43,44)33-34-11-15-46-33;1-17-14-32-9-10-36(17)24-3-2-20(13-23(24)30)34-28-33-15-19-12-22(29)26(38)37(25(19)35-28)16-18-6-11-41-27(18)42(39,40)21-4-7-31-8-5-21;1-38-7-6-33-23(38)18-10-16-12-34-26(36-17-2-3-20(19(28)11-17)39-8-4-32-5-9-39)37-22(16)40(25(18)41)13-21-24(35-15-43-21)44(42)14-27(29,30)31/h7-11,15-17,20,25H,2-6,12-14,18-19H2,1H3,(H,35,37,38);2-8,11-13,15,17,32H,9-10,14,16H2,1H3,(H,33,34,35);2-3,6-7,10-12,15,32H,4-5,8-9,13-14H2,1H3,(H,34,36,37).

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-methylcyclopenten-1-yl)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(2-pyridin-4-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-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]-6-(2-methylcyclopenten-1-yl)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(2-pyridin-4-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 1973.41 g/mol, XLogP of 12.91, 23 rotatable bonds, 5 hydrogen bond donors, and 36 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-methylcyclopenten-1-yl)-8-[[5-(1,3-thiazol-2-ylsulfonyl)-1,3-oxazol-4-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-8-[(2-pyridin-4-ylsulfonylfuran-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-6-(1-methylimidazol-2-yl)-8-[[4-(2,2,2-trifluoroethylsulfinyl)-1,3-oxazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159667357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).