2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-methylcyclopenten-1-yl)-8-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-8-[(2-cyclopropylfuran-3-yl)methyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[3-(cyclopenten-1-yl)triazol-4-yl]methyl]-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C123H125BrClF4N35O5S — CID 158696120

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-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-8-[(2-cyclopropylfuran-3-yl)methyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[3-(cyclopenten-1-yl)triazol-4-yl]methyl]-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]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-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-8-[(2-cyclopropylfuran-3-yl)methyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[3-(cyclopenten-1-yl)triazol-4-yl]methyl]-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158696120) has the molecular formula C123H125BrClF4N35O5S and a molecular weight of 2397.01 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-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-8-[(2-cyclopropylfuran-3-yl)methyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[3-(cyclopenten-1-yl)triazol-4-yl]methyl]-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]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-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-8-[(2-cyclopropylfuran-3-yl)methyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[3-(cyclopenten-1-yl)triazol-4-yl]methyl]-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158696120
• Molecular Formula: C123H125BrClF4N35O5S
• Molecular Weight: 2397.01 g/mol
• Exact Mass: 2393.91
• 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-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-8-[(2-cyclopropylfuran-3-yl)methyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[3-(cyclopenten-1-yl)triazol-4-yl]methyl]-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC1=C(c2cc3cnc(Nc4ccc(N5CCN6CCCC6C5)cc4)nc3n(Cc3cnccc3C3CCNC3)c2=O)CCC1.CC1CNCCN1c1ccc(Nc2ncc3cc(Br)c(=O)n(Cc4ccoc4C4CC4)c3n2)cc1F.Cn1ccnc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(Cc2cnnn2C2=CCCC2)c1=O.O=c1c(Nc2cccnc2)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n1Cc1ncccc1-c1nccs1
• InChI: InChI=1S/C36H42N8O.C32H27F3N10OS.C29H30ClN11O.C26H26BrFN6O2/c1-24-4-2-6-31(24)33-18-26-21-39-36(40-28-7-9-29(10-8-28)43-17-16-42-15-3-5-30(42)23-43)41-34(26)44(35(33)45)22-27-20-38-14-12-32(27)25-11-13-37-19-25;33-32(34,35)24-16-21(5-6-27(24)44-12-9-36-10-13-44)42-31-40-17-20-15-25(41-22-3-1-7-37-18-22)30(46)45(28(20)43-31)19-26-23(4-2-8-38-26)29-39-11-14-47-29;1-38-11-10-32-27(38)23-14-19-16-33-29(35-20-6-7-25(24(30)15-20)39-12-8-31-9-13-39)36-26(19)40(28(23)42)18-22-17-34-37-41(22)21-4-2-3-5-21;1-15-12-29-7-8-33(15)22-5-4-19(11-21(22)28)31-26-30-13-18-10-20(27)25(35)34(24(18)32-26)14-17-6-9-36-23(17)16-2-3-16/h7-10,12,14,18,20-21,25,30,37H,2-6,11,13,15-17,19,22-23H2,1H3,(H,39,40,41);1-8,11,14-18,36,41H,9-10,12-13,19H2,(H,40,42,43);4,6-7,10-11,14-17,31H,2-3,5,8-9,12-13,18H2,1H3,(H,33,35,36);4-6,9-11,13,15-16,29H,2-3,7-8,12,14H2,1H3,(H,30,31,32)
• InChIKey: IGYVKYSXIPSOKH-UHFFFAOYSA-N
• XLogP: 19.38
• TPSA: 428.82 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 41
• Rotatable Bonds: 28
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2397.01
LogP ≤ 5	19.38
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	41

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-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-8-[(2-cyclopropylfuran-3-yl)methyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[3-(cyclopenten-1-yl)triazol-4-yl]methyl]-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]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-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-8-[(2-cyclopropylfuran-3-yl)methyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[3-(cyclopenten-1-yl)triazol-4-yl]methyl]-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 158696120) 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-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-8-[(2-cyclopropylfuran-3-yl)methyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[3-(cyclopenten-1-yl)triazol-4-yl]methyl]-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]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-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-8-[(2-cyclopropylfuran-3-yl)methyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[3-(cyclopenten-1-yl)triazol-4-yl]methyl]-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]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-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-8-[(2-cyclopropylfuran-3-yl)methyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[3-(cyclopenten-1-yl)triazol-4-yl]methyl]-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one is CC1=C(c2cc3cnc(Nc4ccc(N5CCN6CCCC6C5)cc4)nc3n(Cc3cnccc3C3CCNC3)c2=O)CCC1.CC1CNCCN1c1ccc(Nc2ncc3cc(Br)c(=O)n(Cc4ccoc4C4CC4)c3n2)cc1F.Cn1ccnc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n(Cc2cnnn2C2=CCCC2)c1=O.O=c1c(Nc2cccnc2)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n1Cc1ncccc1-c1nccs1.

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-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-8-[(2-cyclopropylfuran-3-yl)methyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[3-(cyclopenten-1-yl)triazol-4-yl]methyl]-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is IGYVKYSXIPSOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N8O.C32H27F3N10OS.C29H30ClN11O.C26H26BrFN6O2/c1-24-4-2-6-31(24)33-18-26-21-39-36(40-28-7-9-29(10-8-28)43-17-16-42-15-3-5-30(42)23-43)41-34(26)44(35(33)45)22-27-20-38-14-12-32(27)25-11-13-37-19-25;33-32(34,35)24-16-21(5-6-27(24)44-12-9-36-10-13-44)42-31-40-17-20-15-25(41-22-3-1-7-37-18-22)30(46)45(28(20)43-31)19-26-23(4-2-8-38-26)29-39-11-14-47-29;1-38-11-10-32-27(38)23-14-19-16-33-29(35-20-6-7-25(24(30)15-20)39-12-8-31-9-13-39)36-26(19)40(28(23)42)18-22-17-34-37-41(22)21-4-2-3-5-21;1-15-12-29-7-8-33(15)22-5-4-19(11-21(22)28)31-26-30-13-18-10-20(27)25(35)34(24(18)32-26)14-17-6-9-36-23(17)16-2-3-16/h7-10,12,14,18,20-21,25,30,37H,2-6,11,13,15-17,19,22-23H2,1H3,(H,39,40,41);1-8,11,14-18,36,41H,9-10,12-13,19H2,(H,40,42,43);4,6-7,10-11,14-17,31H,2-3,5,8-9,12-13,18H2,1H3,(H,33,35,36);4-6,9-11,13,15-16,29H,2-3,7-8,12,14H2,1H3,(H,30,31,32).

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-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-8-[(2-cyclopropylfuran-3-yl)methyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[3-(cyclopenten-1-yl)triazol-4-yl]methyl]-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]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-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-8-[(2-cyclopropylfuran-3-yl)methyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[3-(cyclopenten-1-yl)triazol-4-yl]methyl]-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2397.01 g/mol, XLogP of 19.38, 28 rotatable bonds, 9 hydrogen bond donors, and 41 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-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-bromo-8-[(2-cyclopropylfuran-3-yl)methyl]-2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-[[3-(cyclopenten-1-yl)triazol-4-yl]methyl]-6-(1-methylimidazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158696120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).