2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-hexylpurine-2,6-diamine;dihydrochloride

C22H39Cl2N7 — CID 18473399

IUPAC2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-hexylpurine-2,6-diamine;dihydrochloride
SMILESCCCCCCNc1nc(NC2CCC(N)CC2)nc2c1ncn2C1CCCC1.Cl.Cl
InChIInChI=1S/C22H37N7.2ClH/c1-2-3-4-7-14-24-20-19-21(29(15-25-19)18-8-5-6-9-18)28-22(27-20)26-17-12-10-16(23)11-13-17;;/h15-18H,2-14,23H2,1H3,(H2,24,26,27,28);2*1H
InChIKeyKOQDEGHWASLJDM-UHFFFAOYSA-N
MW472.51 g/mol
LogP5.46
Rot. Bonds9

About 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-hexylpurine-2,6-diamine;dihydrochloride

2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-hexylpurine-2,6-diamine;dihydrochloride (PubChem CID 18473399) has the molecular formula C22H39Cl2N7 and a molecular weight of 472.51 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-hexylpurine-2,6-diamine;dihydrochloride.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-hexylpurine-2,6-diamine;dihydrochloride
PubChem CID18473399
Molecular FormulaC22H39Cl2N7
Molecular Weight472.51 g/mol
Exact Mass471.26
IUPAC Name2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-hexylpurine-2,6-diamine;dihydrochloride
SMILESCCCCCCNc1nc(NC2CCC(N)CC2)nc2c1ncn2C1CCCC1.Cl.Cl
InChIInChI=1S/C22H37N7.2ClH/c1-2-3-4-7-14-24-20-19-21(29(15-25-19)18-8-5-6-9-18)28-22(27-20)26-17-12-10-16(23)11-13-17;;/h15-18H,2-14,23H2,1H3,(H2,24,26,27,28);2*1H
InChIKeyKOQDEGHWASLJDM-UHFFFAOYSA-N
XLogP5.46
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.51
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-hexylpurine-2,6-diamine;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-pentylpiperidine-1-carboxamide
CID 69020100
1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]pentan-1-one;dihydrochloride
CID 10144125
1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]pentan-1-one
CID 10144126
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-[3-(dibutylamino)propyl]piperidin-4-yl]purine-2,6-diamine
CID 10239878
2-N-(4-aminocyclohexyl)-6-N-[(4-chlorophenyl)methyl]-9-cyclopentylpurine-2,6-diamine
CID 18473431
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] butyl carbonate
CID 69020294
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-(cyclopropylmethyl)piperidin-4-yl]purine-2,6-diamine
CID 22896340
6-N-(4-aminocyclohexyl)-9-cyclopentyl-2-N-[1-[3-(diethylamino)propyl]piperidin-4-yl]purine-2,6-diamine
CID 10128431
2-N-(4-aminocyclohexyl)-6-N-[4-(1-butoxypropyl)piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine
CID 18002178
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-(4-ethoxybutyl)piperidin-4-yl]purine-2,6-diamine
CID 10195908
9-cyclopentyl-N-pentylpurin-6-amine
CID 142647479
4-N-[9-cyclopentyl-6-[2-(2-phenylethyl)hydrazinyl]purin-2-yl]cyclohexane-1,4-diamine
CID 18473325

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-hexylpurine-2,6-diamine;dihydrochloride?
The IUPAC name of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-hexylpurine-2,6-diamine;dihydrochloride (CID 18473399) is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-hexylpurine-2,6-diamine;dihydrochloride.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-hexylpurine-2,6-diamine;dihydrochloride?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-hexylpurine-2,6-diamine;dihydrochloride is CCCCCCNc1nc(NC2CCC(N)CC2)nc2c1ncn2C1CCCC1.Cl.Cl.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-hexylpurine-2,6-diamine;dihydrochloride?
The InChIKey is KOQDEGHWASLJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N7.2ClH/c1-2-3-4-7-14-24-20-19-21(29(15-25-19)18-8-5-6-9-18)28-22(27-20)26-17-12-10-16(23)11-13-17;;/h15-18H,2-14,23H2,1H3,(H2,24,26,27,28);2*1H.
What are the key properties of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-hexylpurine-2,6-diamine;dihydrochloride?
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-hexylpurine-2,6-diamine;dihydrochloride has a molecular weight of 472.51 g/mol, XLogP of 5.46, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-hexylpurine-2,6-diamine;dihydrochloride is sourced from PubChem (CID 18473399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).