3-[6-[(1-iodopiperidin-4-yl)amino]-9-(oxan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile

C23H24IN9O2 — CID 143947828

About 3-[6-[(1-iodopiperidin-4-yl)amino]-9-(oxan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile

3-[6-[(1-iodopiperidin-4-yl)amino]-9-(oxan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile (PubChem CID 143947828) has the molecular formula C23H24IN9O2 and a molecular weight of 585.41 g/mol. Its IUPAC name is 3-[6-[(1-iodopiperidin-4-yl)amino]-9-(oxan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile.

Molecular Properties

• Compound Name: 3-[6-[(1-iodopiperidin-4-yl)amino]-9-(oxan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
• PubChem CID: 143947828
• Molecular Formula: C23H24IN9O2
• Molecular Weight: 585.41 g/mol
• Exact Mass: 585.11
• IUPAC Name: 3-[6-[(1-iodopiperidin-4-yl)amino]-9-(oxan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
• SMILES: N#Cc1ccc2ncn(-c3nc(NC4CCN(I)CC4)c4[nH]c(=O)n(C5CCOCC5)c4n3)c2c1
• InChI: InChI=1S/C23H24IN9O2/c24-31-7-3-15(4-8-31)27-20-19-21(33(23(34)28-19)16-5-9-35-10-6-16)30-22(29-20)32-13-26-17-2-1-14(12-25)11-18(17)32/h1-2,11,13,15-16H,3-10H2,(H,28,34)(H,27,29,30)
• InChIKey: XTKHHKKHHOGFSC-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 129.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.41
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(1-iodopiperidin-4-yl)amino]-9-(oxan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile?

The IUPAC name of 3-[6-[(1-iodopiperidin-4-yl)amino]-9-(oxan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile (CID 143947828) is 3-[6-[(1-iodopiperidin-4-yl)amino]-9-(oxan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile.

What is the SMILES notation for 3-[6-[(1-iodopiperidin-4-yl)amino]-9-(oxan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile?

The canonical SMILES for 3-[6-[(1-iodopiperidin-4-yl)amino]-9-(oxan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile is N#Cc1ccc2ncn(-c3nc(NC4CCN(I)CC4)c4[nH]c(=O)n(C5CCOCC5)c4n3)c2c1.

What is the InChIKey of 3-[6-[(1-iodopiperidin-4-yl)amino]-9-(oxan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile?

The InChIKey is XTKHHKKHHOGFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24IN9O2/c24-31-7-3-15(4-8-31)27-20-19-21(33(23(34)28-19)16-5-9-35-10-6-16)30-22(29-20)32-13-26-17-2-1-14(12-25)11-18(17)32/h1-2,11,13,15-16H,3-10H2,(H,28,34)(H,27,29,30).

What are the key properties of 3-[6-[(1-iodopiperidin-4-yl)amino]-9-(oxan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile?

3-[6-[(1-iodopiperidin-4-yl)amino]-9-(oxan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile has a molecular weight of 585.41 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(1-iodopiperidin-4-yl)amino]-9-(oxan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 143947828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).