6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

C27H29N7O — CID 23633557

About 6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 23633557) has the molecular formula C27H29N7O and a molecular weight of 467.58 g/mol. Its IUPAC name is 6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

• Compound Name: 6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
• PubChem CID: 23633557
• Molecular Formula: C27H29N7O
• Molecular Weight: 467.58 g/mol
• Exact Mass: 467.24
• IUPAC Name: 6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
• SMILES: CC(C)=CCn1c(N2CCCNCC2)c(C#N)c2ncn(Cc3nccc4ccccc34)c(=O)c21
• InChI: InChI=1S/C27H29N7O/c1-19(2)9-14-34-25-24(22(16-28)26(34)32-13-5-10-29-12-15-32)31-18-33(27(25)35)17-23-21-7-4-3-6-20(21)8-11-30-23/h3-4,6-9,11,18,29H,5,10,12-15,17H2,1-2H3
• InChIKey: PIBUAFSPPCOZOO-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 91.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.58
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The IUPAC name of 6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 23633557) is 6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

What is the SMILES notation for 6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The canonical SMILES for 6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is CC(C)=CCn1c(N2CCCNCC2)c(C#N)c2ncn(Cc3nccc4ccccc34)c(=O)c21.

What is the InChIKey of 6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The InChIKey is PIBUAFSPPCOZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O/c1-19(2)9-14-34-25-24(22(16-28)26(34)32-13-5-10-29-12-15-32)31-18-33(27(25)35)17-23-21-7-4-3-6-20(21)8-11-30-23/h3-4,6-9,11,18,29H,5,10,12-15,17H2,1-2H3.

What are the key properties of 6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?

6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 467.58 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 23633557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).