6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2-phenoxyethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinolin-8-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2,2,2-trifluoroethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-6-(1,4-diazepan-1-yl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-3-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile

C145H145F3N38O8 — CID 158403791

About 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2-phenoxyethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinolin-8-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2,2,2-trifluoroethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-6-(1,4-diazepan-1-yl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-3-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile

6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2-phenoxyethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinolin-8-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2,2,2-trifluoroethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-6-(1,4-diazepan-1-yl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-3-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 158403791) has the molecular formula C145H145F3N38O8 and a molecular weight of 2605.01 g/mol. Its IUPAC name is 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2-phenoxyethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinolin-8-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2,2,2-trifluoroethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-6-(1,4-diazepan-1-yl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-3-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

• Compound Name: 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2-phenoxyethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinolin-8-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2,2,2-trifluoroethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-6-(1,4-diazepan-1-yl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-3-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
• PubChem CID: 158403791
• Molecular Formula: C145H145F3N38O8
• Molecular Weight: 2605.01 g/mol
• Exact Mass: 2603.21
• IUPAC Name: 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2-phenoxyethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinolin-8-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2,2,2-trifluoroethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-6-(1,4-diazepan-1-yl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-3-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
• SMILES: Cn1cnc2c(C#N)c(N3CCCNCC3)n(Cc3ccccc3)c2c1=O.Cn1cnc2c(C#N)c(N3CCNCC3)n(Cc3ccccc3)c2c1=O.N#Cc1c(N2CCC[C@H](N)C2)n(Cc2ccccc2)c2c(=O)n(CC(F)(F)F)cnc12.N#Cc1c(N2CCC[C@H](N)C2)n(Cc2ccccc2)c2c(=O)n(CCOc3ccccc3)cnc12.N#Cc1c(N2CCC[C@H](N)C2)n(Cc2ccccc2)c2c(=O)n(Cc3cc(-c4ccccc4)no3)cnc12.N#Cc1c(N2CCC[C@H](N)C2)n(Cc2ccccc2)c2c(=O)n(Cc3cccc4cccnc34)cnc12
• InChI: InChI=1S/C29H27N7O2.C29H27N7O.C27H28N6O2.C21H21F3N6O.C20H22N6O.C19H20N6O/c30-15-24-26-27(36(16-20-8-3-1-4-9-20)28(24)34-13-7-12-22(31)17-34)29(37)35(19-32-26)18-23-14-25(33-38-23)21-10-5-2-6-11-21;30-15-24-26-27(29(37)35(19-33-26)17-22-10-4-9-21-11-5-13-32-25(21)22)36(16-20-7-2-1-3-8-20)28(24)34-14-6-12-23(31)18-34;28-16-23-24-25(27(34)32(19-30-24)14-15-35-22-11-5-2-6-12-22)33(17-20-8-3-1-4-9-20)26(23)31-13-7-10-21(29)18-31;22-21(23,24)12-29-13-27-17-16(9-25)19(28-8-4-7-15(26)11-28)30(18(17)20(29)31)10-14-5-2-1-3-6-14;1-24-14-23-17-16(12-21)19(25-10-5-8-22-9-11-25)26(18(17)20(24)27)13-15-6-3-2-4-7-15;1-23-13-22-16-15(11-20)18(24-9-7-21-8-10-24)25(17(16)19(23)26)12-14-5-3-2-4-6-14/h1-6,8-11,14,19,22H,7,12-13,16-18,31H2;1-5,7-11,13,19,23H,6,12,14,16-18,31H2;1-6,8-9,11-12,19,21H,7,10,13-15,17-18,29H2;1-3,5-6,13,15H,4,7-8,10-12,26H2;2-4,6-7,14,22H,5,8-11,13H2,1H3;2-6,13,21H,7-10,12H2,1H3/t22-;23-;21-;15-;;/m0000../s1
• InChIKey: GYKRPHZUVHRACD-XAPSLTGWSA-N
• XLogP: 15.64
• TPSA: 577.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 46
• Rotatable Bonds: 28
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2605.01
LogP ≤ 5	15.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	46

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2-phenoxyethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinolin-8-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2,2,2-trifluoroethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-6-(1,4-diazepan-1-yl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-3-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2-phenoxyethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinolin-8-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2,2,2-trifluoroethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-6-(1,4-diazepan-1-yl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-3-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 158403791) is 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2-phenoxyethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinolin-8-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2,2,2-trifluoroethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-6-(1,4-diazepan-1-yl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-3-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.

What is the SMILES notation for 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2-phenoxyethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinolin-8-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2,2,2-trifluoroethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-6-(1,4-diazepan-1-yl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-3-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The canonical SMILES for 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2-phenoxyethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinolin-8-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2,2,2-trifluoroethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-6-(1,4-diazepan-1-yl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-3-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is Cn1cnc2c(C#N)c(N3CCCNCC3)n(Cc3ccccc3)c2c1=O.Cn1cnc2c(C#N)c(N3CCNCC3)n(Cc3ccccc3)c2c1=O.N#Cc1c(N2CCC[C@H](N)C2)n(Cc2ccccc2)c2c(=O)n(CC(F)(F)F)cnc12.N#Cc1c(N2CCC[C@H](N)C2)n(Cc2ccccc2)c2c(=O)n(CCOc3ccccc3)cnc12.N#Cc1c(N2CCC[C@H](N)C2)n(Cc2ccccc2)c2c(=O)n(Cc3cc(-c4ccccc4)no3)cnc12.N#Cc1c(N2CCC[C@H](N)C2)n(Cc2ccccc2)c2c(=O)n(Cc3cccc4cccnc34)cnc12.

What is the InChIKey of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2-phenoxyethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinolin-8-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2,2,2-trifluoroethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-6-(1,4-diazepan-1-yl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-3-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The InChIKey is GYKRPHZUVHRACD-XAPSLTGWSA-N. The full InChI is InChI=1S/C29H27N7O2.C29H27N7O.C27H28N6O2.C21H21F3N6O.C20H22N6O.C19H20N6O/c30-15-24-26-27(36(16-20-8-3-1-4-9-20)28(24)34-13-7-12-22(31)17-34)29(37)35(19-32-26)18-23-14-25(33-38-23)21-10-5-2-6-11-21;30-15-24-26-27(29(37)35(19-33-26)17-22-10-4-9-21-11-5-13-32-25(21)22)36(16-20-7-2-1-3-8-20)28(24)34-14-6-12-23(31)18-34;28-16-23-24-25(27(34)32(19-30-24)14-15-35-22-11-5-2-6-12-22)33(17-20-8-3-1-4-9-20)26(23)31-13-7-10-21(29)18-31;22-21(23,24)12-29-13-27-17-16(9-25)19(28-8-4-7-15(26)11-28)30(18(17)20(29)31)10-14-5-2-1-3-6-14;1-24-14-23-17-16(12-21)19(25-10-5-8-22-9-11-25)26(18(17)20(24)27)13-15-6-3-2-4-7-15;1-23-13-22-16-15(11-20)18(24-9-7-21-8-10-24)25(17(16)19(23)26)12-14-5-3-2-4-6-14/h1-6,8-11,14,19,22H,7,12-13,16-18,31H2;1-5,7-11,13,19,23H,6,12,14,16-18,31H2;1-6,8-9,11-12,19,21H,7,10,13-15,17-18,29H2;1-3,5-6,13,15H,4,7-8,10-12,26H2;2-4,6-7,14,22H,5,8-11,13H2,1H3;2-6,13,21H,7-10,12H2,1H3/t22-;23-;21-;15-;;/m0000../s1.

What are the key properties of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2-phenoxyethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinolin-8-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2,2,2-trifluoroethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-6-(1,4-diazepan-1-yl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-3-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?

6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2-phenoxyethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinolin-8-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2,2,2-trifluoroethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-6-(1,4-diazepan-1-yl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-3-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 2605.01 g/mol, XLogP of 15.64, 28 rotatable bonds, 6 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2-phenoxyethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinolin-8-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(2,2,2-trifluoroethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-6-(1,4-diazepan-1-yl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;5-benzyl-3-methyl-4-oxo-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 158403791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).