3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]pentan-2-ol

C23H32IN7O — CID 67002024

About 3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]pentan-2-ol

3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]pentan-2-ol (PubChem CID 67002024) has the molecular formula C23H32IN7O and a molecular weight of 549.46 g/mol. Its IUPAC name is 3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]pentan-2-ol.

Molecular Properties

• Compound Name: 3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]pentan-2-ol
• PubChem CID: 67002024
• Molecular Formula: C23H32IN7O
• Molecular Weight: 549.46 g/mol
• Exact Mass: 549.17
• IUPAC Name: 3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]pentan-2-ol
• SMILES: CCC(Nc1nc(NCc2cc(I)ccc2N)c2ncn(C3CCCCC3)c2n1)C(C)O
• InChI: InChI=1S/C23H32IN7O/c1-3-19(14(2)32)28-23-29-21(26-12-15-11-16(24)9-10-18(15)25)20-22(30-23)31(13-27-20)17-7-5-4-6-8-17/h9-11,13-14,17,19,32H,3-8,12,25H2,1-2H3,(H2,26,28,29,30)
• InChIKey: UOJWRNBGGBNJSS-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 113.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.46
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]pentan-2-ol?

The IUPAC name of 3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]pentan-2-ol (CID 67002024) is 3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]pentan-2-ol.

What is the SMILES notation for 3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]pentan-2-ol?

The canonical SMILES for 3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]pentan-2-ol is CCC(Nc1nc(NCc2cc(I)ccc2N)c2ncn(C3CCCCC3)c2n1)C(C)O.

What is the InChIKey of 3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]pentan-2-ol?

The InChIKey is UOJWRNBGGBNJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32IN7O/c1-3-19(14(2)32)28-23-29-21(26-12-15-11-16(24)9-10-18(15)25)20-22(30-23)31(13-27-20)17-7-5-4-6-8-17/h9-11,13-14,17,19,32H,3-8,12,25H2,1-2H3,(H2,26,28,29,30).

What are the key properties of 3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]pentan-2-ol?

3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]pentan-2-ol has a molecular weight of 549.46 g/mol, XLogP of 4.70, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]pentan-2-ol is sourced from PubChem (CID 67002024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).