2-N-(4-aminocyclohexyl)-6-N-[(2-aminophenyl)methyl]-9-cyclopentylpurine-2,6-diamine

C23H32N8 — CID 71817955

IUPAC2-N-(4-aminocyclohexyl)-6-N-[(2-aminophenyl)methyl]-9-cyclopentylpurine-2,6-diamine
SMILESNc1ccccc1CNc1nc(NC2CCC(N)CC2)nc2c1ncn2C1CCCC1
InChIInChI=1S/C23H32N8/c24-16-9-11-17(12-10-16)28-23-29-21(26-13-15-5-1-4-8-19(15)25)20-22(30-23)31(14-27-20)18-6-2-3-7-18/h1,4-5,8,14,16-18H,2-3,6-7,9-13,24-25H2,(H2,26,28,29,30)
InChIKeyAARWBLSNYKXRJZ-UHFFFAOYSA-N
MW420.57 g/mol
LogP3.82
Rot. Bonds6

About 2-N-(4-aminocyclohexyl)-6-N-[(2-aminophenyl)methyl]-9-cyclopentylpurine-2,6-diamine

2-N-(4-aminocyclohexyl)-6-N-[(2-aminophenyl)methyl]-9-cyclopentylpurine-2,6-diamine (PubChem CID 71817955) has the molecular formula C23H32N8 and a molecular weight of 420.57 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-6-N-[(2-aminophenyl)methyl]-9-cyclopentylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-6-N-[(2-aminophenyl)methyl]-9-cyclopentylpurine-2,6-diamine
PubChem CID71817955
Molecular FormulaC23H32N8
Molecular Weight420.57 g/mol
Exact Mass420.27
IUPAC Name2-N-(4-aminocyclohexyl)-6-N-[(2-aminophenyl)methyl]-9-cyclopentylpurine-2,6-diamine
SMILESNc1ccccc1CNc1nc(NC2CCC(N)CC2)nc2c1ncn2C1CCCC1
InChIInChI=1S/C23H32N8/c24-16-9-11-17(12-10-16)28-23-29-21(26-13-15-5-1-4-8-19(15)25)20-22(30-23)31(14-27-20)18-6-2-3-7-18/h1,4-5,8,14,16-18H,2-3,6-7,9-13,24-25H2,(H2,26,28,29,30)
InChIKeyAARWBLSNYKXRJZ-UHFFFAOYSA-N
XLogP3.82
TPSA119.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.57
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[(2-aminophenyl)methyl]-9-cyclopentylpurine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[(2-aminophenyl)methyl]-9-cyclopentylpurine-2,6-diamine (CID 71817955) is 2-N-(4-aminocyclohexyl)-6-N-[(2-aminophenyl)methyl]-9-cyclopentylpurine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-6-N-[(2-aminophenyl)methyl]-9-cyclopentylpurine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-6-N-[(2-aminophenyl)methyl]-9-cyclopentylpurine-2,6-diamine is Nc1ccccc1CNc1nc(NC2CCC(N)CC2)nc2c1ncn2C1CCCC1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-6-N-[(2-aminophenyl)methyl]-9-cyclopentylpurine-2,6-diamine?
The InChIKey is AARWBLSNYKXRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8/c24-16-9-11-17(12-10-16)28-23-29-21(26-13-15-5-1-4-8-19(15)25)20-22(30-23)31(14-27-20)18-6-2-3-7-18/h1,4-5,8,14,16-18H,2-3,6-7,9-13,24-25H2,(H2,26,28,29,30).
What are the key properties of 2-N-(4-aminocyclohexyl)-6-N-[(2-aminophenyl)methyl]-9-cyclopentylpurine-2,6-diamine?
2-N-(4-aminocyclohexyl)-6-N-[(2-aminophenyl)methyl]-9-cyclopentylpurine-2,6-diamine has a molecular weight of 420.57 g/mol, XLogP of 3.82, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-6-N-[(2-aminophenyl)methyl]-9-cyclopentylpurine-2,6-diamine is sourced from PubChem (CID 71817955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).