6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(1-benzylimidazol-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(2-ethoxyethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(imidazo[1,2-a]pyridin-3-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile

C130H136F3N35O7 — CID 158153511

About 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(1-benzylimidazol-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(2-ethoxyethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(imidazo[1,2-a]pyridin-3-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile

6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(1-benzylimidazol-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(2-ethoxyethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(imidazo[1,2-a]pyridin-3-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 158153511) has the molecular formula C130H136F3N35O7 and a molecular weight of 2357.75 g/mol. Its IUPAC name is 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(1-benzylimidazol-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(2-ethoxyethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(imidazo[1,2-a]pyridin-3-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

• Compound Name: 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(1-benzylimidazol-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(2-ethoxyethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(imidazo[1,2-a]pyridin-3-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile
• PubChem CID: 158153511
• Molecular Formula: C130H136F3N35O7
• Molecular Weight: 2357.75 g/mol
• Exact Mass: 2356.13
• IUPAC Name: 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(1-benzylimidazol-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(2-ethoxyethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(imidazo[1,2-a]pyridin-3-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile
• SMILES: CCOCCn1cnc2c(C#N)c(N3CCC[C@H](N)C3)n(Cc3ccccc3)c2c1=O.N#Cc1c(N2CCC[C@H](N)C2)n(Cc2ccccc2)c2c(=O)n(CC3CCCO3)cnc12.N#Cc1c(N2CCC[C@H](N)C2)n(Cc2ccccc2)c2c(=O)n(Cc3ccc(C(F)(F)F)nc3)cnc12.N#Cc1c(N2CCC[C@H](N)C2)n(Cc2ccccc2)c2c(=O)n(Cc3cnc4ccccn34)cnc12.N#Cc1c(N2CCC[C@H](N)C2)n(Cc2ccccc2)c2c(=O)n(Cc3nccn3Cc3ccccc3)cnc12
• InChI: InChI=1S/C30H30N8O.C27H26N8O.C26H24F3N7O.C24H28N6O2.C23H28N6O2/c31-16-25-27-28(38(18-23-10-5-2-6-11-23)29(25)36-14-7-12-24(32)19-36)30(39)37(21-34-27)20-26-33-13-15-35(26)17-22-8-3-1-4-9-22;28-13-22-24-25(27(36)33(18-31-24)17-21-14-30-23-10-4-5-12-34(21)23)35(15-19-7-2-1-3-8-19)26(22)32-11-6-9-20(29)16-32;27-26(28,29)21-9-8-18(12-32-21)13-35-16-33-22-20(11-30)24(34-10-4-7-19(31)15-34)36(23(22)25(35)37)14-17-5-2-1-3-6-17;25-12-20-21-22(24(31)29(16-27-21)15-19-9-5-11-32-19)30(13-17-6-2-1-3-7-17)23(20)28-10-4-8-18(26)14-28;1-2-31-12-11-28-16-26-20-19(13-24)22(27-10-6-9-18(25)15-27)29(21(20)23(28)30)14-17-7-4-3-5-8-17/h1-6,8-11,13,15,21,24H,7,12,14,17-20,32H2;1-5,7-8,10,12,14,18,20H,6,9,11,15-17,29H2;1-3,5-6,8-9,12,16,19H,4,7,10,13-15,31H2;1-3,6-7,16,18-19H,4-5,8-11,13-15,26H2;3-5,7-8,16,18H,2,6,9-12,14-15,25H2,1H3/t24-;20-;19-;18-,19?;18-/m00000/s1
• InChIKey: FVKFYQYUWCTFDU-IPYJXJSPSA-N
• XLogP: 13.89
• TPSA: 530.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 42
• Rotatable Bonds: 29
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2357.75
LogP ≤ 5	13.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(1-benzylimidazol-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(2-ethoxyethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(imidazo[1,2-a]pyridin-3-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(1-benzylimidazol-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(2-ethoxyethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(imidazo[1,2-a]pyridin-3-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 158153511) is 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(1-benzylimidazol-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(2-ethoxyethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(imidazo[1,2-a]pyridin-3-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile.

What is the SMILES notation for 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(1-benzylimidazol-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(2-ethoxyethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(imidazo[1,2-a]pyridin-3-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The canonical SMILES for 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(1-benzylimidazol-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(2-ethoxyethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(imidazo[1,2-a]pyridin-3-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile is CCOCCn1cnc2c(C#N)c(N3CCC[C@H](N)C3)n(Cc3ccccc3)c2c1=O.N#Cc1c(N2CCC[C@H](N)C2)n(Cc2ccccc2)c2c(=O)n(CC3CCCO3)cnc12.N#Cc1c(N2CCC[C@H](N)C2)n(Cc2ccccc2)c2c(=O)n(Cc3ccc(C(F)(F)F)nc3)cnc12.N#Cc1c(N2CCC[C@H](N)C2)n(Cc2ccccc2)c2c(=O)n(Cc3cnc4ccccn34)cnc12.N#Cc1c(N2CCC[C@H](N)C2)n(Cc2ccccc2)c2c(=O)n(Cc3nccn3Cc3ccccc3)cnc12.

What is the InChIKey of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(1-benzylimidazol-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(2-ethoxyethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(imidazo[1,2-a]pyridin-3-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The InChIKey is FVKFYQYUWCTFDU-IPYJXJSPSA-N. The full InChI is InChI=1S/C30H30N8O.C27H26N8O.C26H24F3N7O.C24H28N6O2.C23H28N6O2/c31-16-25-27-28(38(18-23-10-5-2-6-11-23)29(25)36-14-7-12-24(32)19-36)30(39)37(21-34-27)20-26-33-13-15-35(26)17-22-8-3-1-4-9-22;28-13-22-24-25(27(36)33(18-31-24)17-21-14-30-23-10-4-5-12-34(21)23)35(15-19-7-2-1-3-8-19)26(22)32-11-6-9-20(29)16-32;27-26(28,29)21-9-8-18(12-32-21)13-35-16-33-22-20(11-30)24(34-10-4-7-19(31)15-34)36(23(22)25(35)37)14-17-5-2-1-3-6-17;25-12-20-21-22(24(31)29(16-27-21)15-19-9-5-11-32-19)30(13-17-6-2-1-3-7-17)23(20)28-10-4-8-18(26)14-28;1-2-31-12-11-28-16-26-20-19(13-24)22(27-10-6-9-18(25)15-27)29(21(20)23(28)30)14-17-7-4-3-5-8-17/h1-6,8-11,13,15,21,24H,7,12,14,17-20,32H2;1-5,7-8,10,12,14,18,20H,6,9,11,15-17,29H2;1-3,5-6,8-9,12,16,19H,4,7,10,13-15,31H2;1-3,6-7,16,18-19H,4-5,8-11,13-15,26H2;3-5,7-8,16,18H,2,6,9-12,14-15,25H2,1H3/t24-;20-;19-;18-,19?;18-/m00000/s1.

What are the key properties of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(1-benzylimidazol-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(2-ethoxyethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(imidazo[1,2-a]pyridin-3-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile?

6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(1-benzylimidazol-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(2-ethoxyethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(imidazo[1,2-a]pyridin-3-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 2357.75 g/mol, XLogP of 13.89, 29 rotatable bonds, 5 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[(1-benzylimidazol-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(2-ethoxyethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(imidazo[1,2-a]pyridin-3-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 158153511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).