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

C25H25Cl2N7O — CID 70315430

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

6-(1,4-diazepan-1-yl)-5-(2,2-dichloropropyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 70315430) has the molecular formula C25H25Cl2N7O and a molecular weight of 510.43 g/mol. Its IUPAC name is 6-(1,4-diazepan-1-yl)-5-(2,2-dichloropropyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

• Compound Name: 6-(1,4-diazepan-1-yl)-5-(2,2-dichloropropyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
• PubChem CID: 70315430
• Molecular Formula: C25H25Cl2N7O
• Molecular Weight: 510.43 g/mol
• Exact Mass: 509.15
• IUPAC Name: 6-(1,4-diazepan-1-yl)-5-(2,2-dichloropropyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
• SMILES: CC(Cl)(Cl)Cn1c(N2CCCNCC2)c(C#N)c2ncn(Cc3nccc4ccccc34)c(=O)c21
• InChI: InChI=1S/C25H25Cl2N7O/c1-25(26,27)15-34-22-21(19(13-28)23(34)32-11-4-8-29-10-12-32)31-16-33(24(22)35)14-20-18-6-3-2-5-17(18)7-9-30-20/h2-3,5-7,9,16,29H,4,8,10-12,14-15H2,1H3
• InChIKey: ITHYTWVPPKIKFO-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 91.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.43
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-(1,4-diazepan-1-yl)-5-(2,2-dichloropropyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 70315430) is 6-(1,4-diazepan-1-yl)-5-(2,2-dichloropropyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

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

The canonical SMILES for 6-(1,4-diazepan-1-yl)-5-(2,2-dichloropropyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is CC(Cl)(Cl)Cn1c(N2CCCNCC2)c(C#N)c2ncn(Cc3nccc4ccccc34)c(=O)c21.

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

The InChIKey is ITHYTWVPPKIKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N7O/c1-25(26,27)15-34-22-21(19(13-28)23(34)32-11-4-8-29-10-12-32)31-16-33(24(22)35)14-20-18-6-3-2-5-17(18)7-9-30-20/h2-3,5-7,9,16,29H,4,8,10-12,14-15H2,1H3.

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

6-(1,4-diazepan-1-yl)-5-(2,2-dichloropropyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 510.43 g/mol, XLogP of 3.66, 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)-5-(2,2-dichloropropyl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 70315430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).