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-(2-morpholin-4-yl-2-oxoethyl)-4-oxopyrrolo[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

C104H111F3N28O7 — CID 160808481

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-(2-morpholin-4-yl-2-oxoethyl)-4-oxopyrrolo[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-(2-morpholin-4-yl-2-oxoethyl)-4-oxopyrrolo[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 160808481) has the molecular formula C104H111F3N28O7 and a molecular weight of 1922.21 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-(2-morpholin-4-yl-2-oxoethyl)-4-oxopyrrolo[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-(2-morpholin-4-yl-2-oxoethyl)-4-oxopyrrolo[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: 160808481
• Molecular Formula: C104H111F3N28O7
• Molecular Weight: 1922.21 g/mol
• Exact Mass: 1920.91
• 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-(2-morpholin-4-yl-2-oxoethyl)-4-oxopyrrolo[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(CC(=O)N3CCOCC3)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(Cc3nccn3Cc3ccccc3)cnc12
• InChI: InChI=1S/C30H30N8O.C26H24F3N7O.C25H29N7O3.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;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;26-13-20-22-23(25(34)31(17-28-22)16-21(33)29-9-11-35-12-10-29)32(14-18-5-2-1-3-6-18)24(20)30-8-4-7-19(27)15-30;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;1-3,5-6,8-9,12,16,19H,4,7,10,13-15,31H2;1-3,5-6,17,19H,4,7-12,14-16,27H2;3-5,7-8,16,18H,2,6,9-12,14-15,25H2,1H3/t24-;2*19-;18-/m0000/s1
• InChIKey: SDZVJCAXSGFKLR-DOUOTQTISA-N
• XLogP: 9.83
• TPSA: 440.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 34
• Rotatable Bonds: 24
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1922.21
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	34

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-(2-morpholin-4-yl-2-oxoethyl)-4-oxopyrrolo[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-(2-morpholin-4-yl-2-oxoethyl)-4-oxopyrrolo[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 160808481) 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-(2-morpholin-4-yl-2-oxoethyl)-4-oxopyrrolo[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-(2-morpholin-4-yl-2-oxoethyl)-4-oxopyrrolo[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-(2-morpholin-4-yl-2-oxoethyl)-4-oxopyrrolo[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(CC(=O)N3CCOCC3)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(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-(2-morpholin-4-yl-2-oxoethyl)-4-oxopyrrolo[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 SDZVJCAXSGFKLR-DOUOTQTISA-N. The full InChI is InChI=1S/C30H30N8O.C26H24F3N7O.C25H29N7O3.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;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;26-13-20-22-23(25(34)31(17-28-22)16-21(33)29-9-11-35-12-10-29)32(14-18-5-2-1-3-6-18)24(20)30-8-4-7-19(27)15-30;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;1-3,5-6,8-9,12,16,19H,4,7,10,13-15,31H2;1-3,5-6,17,19H,4,7-12,14-16,27H2;3-5,7-8,16,18H,2,6,9-12,14-15,25H2,1H3/t24-;2*19-;18-/m0000/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-(2-morpholin-4-yl-2-oxoethyl)-4-oxopyrrolo[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-(2-morpholin-4-yl-2-oxoethyl)-4-oxopyrrolo[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 1922.21 g/mol, XLogP of 9.83, 24 rotatable bonds, 4 hydrogen bond donors, and 34 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-(2-morpholin-4-yl-2-oxoethyl)-4-oxopyrrolo[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 160808481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).