2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[2-(dimethylamino)ethyl]-6-[3-methyl-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-(4-cyclopentyl-2-methylphenyl)-8-phenyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-6-pyrrolidin-2-yl-3-pyridinyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyrrolidin-3-ylpyrimidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(3H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-7-one;hydrofluoride

C127H134F7N33O5 — CID 160676852

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[2-(dimethylamino)ethyl]-6-[3-methyl-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-(4-cyclopentyl-2-methylphenyl)-8-phenyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-6-pyrrolidin-2-yl-3-pyridinyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyrrolidin-3-ylpyrimidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(3H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-7-one;hydrofluoride

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[2-(dimethylamino)ethyl]-6-[3-methyl-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-(4-cyclopentyl-2-methylphenyl)-8-phenyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-6-pyrrolidin-2-yl-3-pyridinyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyrrolidin-3-ylpyrimidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(3H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-7-one;hydrofluoride (PubChem CID 160676852) has the molecular formula C127H134F7N33O5 and a molecular weight of 2335.68 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-(dimethylamino)ethyl]-6-[3-methyl-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-(4-cyclopentyl-2-methylphenyl)-8-phenyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-6-pyrrolidin-2-yl-3-pyridinyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyrrolidin-3-ylpyrimidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(3H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-7-one;hydrofluoride.

Molecular Properties

• Compound Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[2-(dimethylamino)ethyl]-6-[3-methyl-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-(4-cyclopentyl-2-methylphenyl)-8-phenyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-6-pyrrolidin-2-yl-3-pyridinyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyrrolidin-3-ylpyrimidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(3H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-7-one;hydrofluoride
• PubChem CID: 160676852
• Molecular Formula: C127H134F7N33O5
• Molecular Weight: 2335.68 g/mol
• Exact Mass: 2334.11
• IUPAC Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[2-(dimethylamino)ethyl]-6-[3-methyl-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-(4-cyclopentyl-2-methylphenyl)-8-phenyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-6-pyrrolidin-2-yl-3-pyridinyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyrrolidin-3-ylpyrimidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(3H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-7-one;hydrofluoride
• SMILES: Cc1cc(-c2nnco2)cnc1-c1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n(CCN(C)C)c1=O.Cc1cc(C2CCCC2)ccc1-c1cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(-c2ccccc2)c1=O.Cc1cnc(C2CCNC2)nc1-c1cc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n(C2=NC=CC2)c1=O.Cc1nc(C2CCCN2)ccc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n(CC(F)(F)F)c1=O.F
• InChI: InChI=1S/C35H36N6O.C32H36N10O2.C30H30F6N8O.C30H31N9O.FH/c1-24-21-26(25-7-5-6-8-25)11-16-31(24)32-22-27-23-37-35(39-33(27)41(34(32)42)30-9-3-2-4-10-30)38-28-12-14-29(15-13-28)40-19-17-36-18-20-40;1-21-15-23(30-38-35-20-44-30)18-33-28(21)27-16-22-17-34-32(37-29(22)42(31(27)43)14-11-39(2)3)36-24-6-8-25(9-7-24)41-13-12-40-10-4-5-26(40)19-41;1-17-20(5-6-24(40-17)23-3-2-8-38-23)21-13-18-15-39-28(42-26(18)44(27(21)45)16-29(31,32)33)41-19-4-7-25(22(14-19)30(34,35)36)43-11-9-37-10-12-43;1-18-14-34-27(21-9-12-32-16-21)37-26(18)24-13-22-17-35-30(38-28(22)39(29(24)40)25-3-2-10-33-25)36-23-6-4-19(5-7-23)20-8-11-31-15-20;/h2-4,9-16,21-23,25,36H,5-8,17-20H2,1H3,(H,37,38,39);6-9,15-18,20,26H,4-5,10-14,19H2,1-3H3,(H,34,36,37);4-7,13-15,23,37-38H,2-3,8-12,16H2,1H3,(H,39,41,42);2,4-7,10,13-14,17,20-21,31-32H,3,8-9,11-12,15-16H2,1H3,(H,35,36,38);1H
• InChIKey: RNQIEJQOSMJMSU-UHFFFAOYSA-N
• XLogP: 19.46
• TPSA: 418.43 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 38
• Rotatable Bonds: 25
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2335.68
LogP ≤ 5	19.46
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	38

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-(dimethylamino)ethyl]-6-[3-methyl-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-(4-cyclopentyl-2-methylphenyl)-8-phenyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-6-pyrrolidin-2-yl-3-pyridinyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyrrolidin-3-ylpyrimidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(3H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-7-one;hydrofluoride?

The IUPAC name of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[2-(dimethylamino)ethyl]-6-[3-methyl-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-(4-cyclopentyl-2-methylphenyl)-8-phenyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-6-pyrrolidin-2-yl-3-pyridinyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyrrolidin-3-ylpyrimidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(3H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-7-one;hydrofluoride (CID 160676852) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[2-(dimethylamino)ethyl]-6-[3-methyl-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-(4-cyclopentyl-2-methylphenyl)-8-phenyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-6-pyrrolidin-2-yl-3-pyridinyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyrrolidin-3-ylpyrimidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(3H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-7-one;hydrofluoride.

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-(dimethylamino)ethyl]-6-[3-methyl-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-(4-cyclopentyl-2-methylphenyl)-8-phenyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-6-pyrrolidin-2-yl-3-pyridinyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyrrolidin-3-ylpyrimidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(3H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-7-one;hydrofluoride?

The canonical SMILES for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[2-(dimethylamino)ethyl]-6-[3-methyl-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-(4-cyclopentyl-2-methylphenyl)-8-phenyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-6-pyrrolidin-2-yl-3-pyridinyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyrrolidin-3-ylpyrimidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(3H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-7-one;hydrofluoride is Cc1cc(-c2nnco2)cnc1-c1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n(CCN(C)C)c1=O.Cc1cc(C2CCCC2)ccc1-c1cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(-c2ccccc2)c1=O.Cc1cnc(C2CCNC2)nc1-c1cc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n(C2=NC=CC2)c1=O.Cc1nc(C2CCCN2)ccc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n(CC(F)(F)F)c1=O.F.

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-(dimethylamino)ethyl]-6-[3-methyl-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-(4-cyclopentyl-2-methylphenyl)-8-phenyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-6-pyrrolidin-2-yl-3-pyridinyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyrrolidin-3-ylpyrimidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(3H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-7-one;hydrofluoride?

The InChIKey is RNQIEJQOSMJMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O.C32H36N10O2.C30H30F6N8O.C30H31N9O.FH/c1-24-21-26(25-7-5-6-8-25)11-16-31(24)32-22-27-23-37-35(39-33(27)41(34(32)42)30-9-3-2-4-10-30)38-28-12-14-29(15-13-28)40-19-17-36-18-20-40;1-21-15-23(30-38-35-20-44-30)18-33-28(21)27-16-22-17-34-32(37-29(22)42(31(27)43)14-11-39(2)3)36-24-6-8-25(9-7-24)41-13-12-40-10-4-5-26(40)19-41;1-17-20(5-6-24(40-17)23-3-2-8-38-23)21-13-18-15-39-28(42-26(18)44(27(21)45)16-29(31,32)33)41-19-4-7-25(22(14-19)30(34,35)36)43-11-9-37-10-12-43;1-18-14-34-27(21-9-12-32-16-21)37-26(18)24-13-22-17-35-30(38-28(22)39(29(24)40)25-3-2-10-33-25)36-23-6-4-19(5-7-23)20-8-11-31-15-20;/h2-4,9-16,21-23,25,36H,5-8,17-20H2,1H3,(H,37,38,39);6-9,15-18,20,26H,4-5,10-14,19H2,1-3H3,(H,34,36,37);4-7,13-15,23,37-38H,2-3,8-12,16H2,1H3,(H,39,41,42);2,4-7,10,13-14,17,20-21,31-32H,3,8-9,11-12,15-16H2,1H3,(H,35,36,38);1H.

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-(dimethylamino)ethyl]-6-[3-methyl-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-(4-cyclopentyl-2-methylphenyl)-8-phenyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-6-pyrrolidin-2-yl-3-pyridinyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyrrolidin-3-ylpyrimidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(3H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-7-one;hydrofluoride?

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[2-(dimethylamino)ethyl]-6-[3-methyl-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-(4-cyclopentyl-2-methylphenyl)-8-phenyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-6-pyrrolidin-2-yl-3-pyridinyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyrrolidin-3-ylpyrimidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(3H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-7-one;hydrofluoride has a molecular weight of 2335.68 g/mol, XLogP of 19.46, 25 rotatable bonds, 9 hydrogen bond donors, and 38 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-(dimethylamino)ethyl]-6-[3-methyl-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;6-(4-cyclopentyl-2-methylphenyl)-8-phenyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-6-pyrrolidin-2-yl-3-pyridinyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-pyrrolidin-3-ylpyrimidin-4-yl)-2-(4-pyrrolidin-3-ylanilino)-8-(3H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-7-one;hydrofluoride is sourced from PubChem (CID 160676852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).