2-N-(4-aminocyclohexyl)-6-N-[2-(benzylamino)ethyl]-7H-purine-2,6-diamine;hydrochloride

C20H29ClN8 — CID 159115587

IUPAC2-N-(4-aminocyclohexyl)-6-N-[2-(benzylamino)ethyl]-7H-purine-2,6-diamine;hydrochloride
SMILESCl.NC1CCC(Nc2nc(NCCNCc3ccccc3)c3[nH]cnc3n2)CC1
InChIInChI=1S/C20H28N8.ClH/c21-15-6-8-16(9-7-15)26-20-27-18(17-19(28-20)25-13-24-17)23-11-10-22-12-14-4-2-1-3-5-14;/h1-5,13,15-16,22H,6-12,21H2,(H3,23,24,25,26,27,28);1H
InChIKeyNEJOECMZRZQCLE-UHFFFAOYSA-N
MW416.96 g/mol
LogP2.66
Rot. Bonds8

About 2-N-(4-aminocyclohexyl)-6-N-[2-(benzylamino)ethyl]-7H-purine-2,6-diamine;hydrochloride

2-N-(4-aminocyclohexyl)-6-N-[2-(benzylamino)ethyl]-7H-purine-2,6-diamine;hydrochloride (PubChem CID 159115587) has the molecular formula C20H29ClN8 and a molecular weight of 416.96 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-6-N-[2-(benzylamino)ethyl]-7H-purine-2,6-diamine;hydrochloride.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-6-N-[2-(benzylamino)ethyl]-7H-purine-2,6-diamine;hydrochloride
PubChem CID159115587
Molecular FormulaC20H29ClN8
Molecular Weight416.96 g/mol
Exact Mass416.22
IUPAC Name2-N-(4-aminocyclohexyl)-6-N-[2-(benzylamino)ethyl]-7H-purine-2,6-diamine;hydrochloride
SMILESCl.NC1CCC(Nc2nc(NCCNCc3ccccc3)c3[nH]cnc3n2)CC1
InChIInChI=1S/C20H28N8.ClH/c21-15-6-8-16(9-7-15)26-20-27-18(17-19(28-20)25-13-24-17)23-11-10-22-12-14-4-2-1-3-5-14;/h1-5,13,15-16,22H,6-12,21H2,(H3,23,24,25,26,27,28);1H
InChIKeyNEJOECMZRZQCLE-UHFFFAOYSA-N
XLogP2.66
TPSA116.57 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.96
LogP ≤ 52.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[2-(benzylamino)ethyl]-7H-purine-2,6-diamine;hydrochloride?
The IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[2-(benzylamino)ethyl]-7H-purine-2,6-diamine;hydrochloride (CID 159115587) is 2-N-(4-aminocyclohexyl)-6-N-[2-(benzylamino)ethyl]-7H-purine-2,6-diamine;hydrochloride.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-6-N-[2-(benzylamino)ethyl]-7H-purine-2,6-diamine;hydrochloride?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-6-N-[2-(benzylamino)ethyl]-7H-purine-2,6-diamine;hydrochloride is Cl.NC1CCC(Nc2nc(NCCNCc3ccccc3)c3[nH]cnc3n2)CC1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-6-N-[2-(benzylamino)ethyl]-7H-purine-2,6-diamine;hydrochloride?
The InChIKey is NEJOECMZRZQCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N8.ClH/c21-15-6-8-16(9-7-15)26-20-27-18(17-19(28-20)25-13-24-17)23-11-10-22-12-14-4-2-1-3-5-14;/h1-5,13,15-16,22H,6-12,21H2,(H3,23,24,25,26,27,28);1H.
What are the key properties of 2-N-(4-aminocyclohexyl)-6-N-[2-(benzylamino)ethyl]-7H-purine-2,6-diamine;hydrochloride?
2-N-(4-aminocyclohexyl)-6-N-[2-(benzylamino)ethyl]-7H-purine-2,6-diamine;hydrochloride has a molecular weight of 416.96 g/mol, XLogP of 2.66, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-6-N-[2-(benzylamino)ethyl]-7H-purine-2,6-diamine;hydrochloride is sourced from PubChem (CID 159115587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).