9-(7-azaspiro[3.5]nonan-2-yl)-6-N,6-N-dibenzyl-2-N-[4-(2-methoxyethoxy)phenyl]purine-2,6-diamine;hydrochloride

C36H42ClN7O2 — CID 118420661

IUPAC9-(7-azaspiro[3.5]nonan-2-yl)-6-N,6-N-dibenzyl-2-N-[4-(2-methoxyethoxy)phenyl]purine-2,6-diamine;hydrochloride
SMILESCOCCOc1ccc(Nc2nc(N(Cc3ccccc3)Cc3ccccc3)c3ncn(C4CC5(CCNCC5)C4)c3n2)cc1.Cl
InChIInChI=1S/C36H41N7O2.ClH/c1-44-20-21-45-31-14-12-29(13-15-31)39-35-40-33(42(24-27-8-4-2-5-9-27)25-28-10-6-3-7-11-28)32-34(41-35)43(26-38-32)30-22-36(23-30)16-18-37-19-17-36;/h2-15,26,30,37H,16-25H2,1H3,(H,39,40,41);1H
InChIKeyYOHXPFZCGMVDQV-UHFFFAOYSA-N
MW640.23 g/mol
LogP6.93
Rot. Bonds12

About 9-(7-azaspiro[3.5]nonan-2-yl)-6-N,6-N-dibenzyl-2-N-[4-(2-methoxyethoxy)phenyl]purine-2,6-diamine;hydrochloride

9-(7-azaspiro[3.5]nonan-2-yl)-6-N,6-N-dibenzyl-2-N-[4-(2-methoxyethoxy)phenyl]purine-2,6-diamine;hydrochloride (PubChem CID 118420661) has the molecular formula C36H42ClN7O2 and a molecular weight of 640.23 g/mol. Its IUPAC name is 9-(7-azaspiro[3.5]nonan-2-yl)-6-N,6-N-dibenzyl-2-N-[4-(2-methoxyethoxy)phenyl]purine-2,6-diamine;hydrochloride.

Molecular Properties

Compound Name9-(7-azaspiro[3.5]nonan-2-yl)-6-N,6-N-dibenzyl-2-N-[4-(2-methoxyethoxy)phenyl]purine-2,6-diamine;hydrochloride
PubChem CID118420661
Molecular FormulaC36H42ClN7O2
Molecular Weight640.23 g/mol
Exact Mass639.31
IUPAC Name9-(7-azaspiro[3.5]nonan-2-yl)-6-N,6-N-dibenzyl-2-N-[4-(2-methoxyethoxy)phenyl]purine-2,6-diamine;hydrochloride
SMILESCOCCOc1ccc(Nc2nc(N(Cc3ccccc3)Cc3ccccc3)c3ncn(C4CC5(CCNCC5)C4)c3n2)cc1.Cl
InChIInChI=1S/C36H41N7O2.ClH/c1-44-20-21-45-31-14-12-29(13-15-31)39-35-40-33(42(24-27-8-4-2-5-9-27)25-28-10-6-3-7-11-28)32-34(41-35)43(26-38-32)30-22-36(23-30)16-18-37-19-17-36;/h2-15,26,30,37H,16-25H2,1H3,(H,39,40,41);1H
InChIKeyYOHXPFZCGMVDQV-UHFFFAOYSA-N
XLogP6.93
TPSA89.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.23
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 9-(7-azaspiro[3.5]nonan-2-yl)-6-N,6-N-dibenzyl-2-N-[4-(2-methoxyethoxy)phenyl]purine-2,6-diamine;hydrochloride?
The IUPAC name of 9-(7-azaspiro[3.5]nonan-2-yl)-6-N,6-N-dibenzyl-2-N-[4-(2-methoxyethoxy)phenyl]purine-2,6-diamine;hydrochloride (CID 118420661) is 9-(7-azaspiro[3.5]nonan-2-yl)-6-N,6-N-dibenzyl-2-N-[4-(2-methoxyethoxy)phenyl]purine-2,6-diamine;hydrochloride.
What is the SMILES notation for 9-(7-azaspiro[3.5]nonan-2-yl)-6-N,6-N-dibenzyl-2-N-[4-(2-methoxyethoxy)phenyl]purine-2,6-diamine;hydrochloride?
The canonical SMILES for 9-(7-azaspiro[3.5]nonan-2-yl)-6-N,6-N-dibenzyl-2-N-[4-(2-methoxyethoxy)phenyl]purine-2,6-diamine;hydrochloride is COCCOc1ccc(Nc2nc(N(Cc3ccccc3)Cc3ccccc3)c3ncn(C4CC5(CCNCC5)C4)c3n2)cc1.Cl.
What is the InChIKey of 9-(7-azaspiro[3.5]nonan-2-yl)-6-N,6-N-dibenzyl-2-N-[4-(2-methoxyethoxy)phenyl]purine-2,6-diamine;hydrochloride?
The InChIKey is YOHXPFZCGMVDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N7O2.ClH/c1-44-20-21-45-31-14-12-29(13-15-31)39-35-40-33(42(24-27-8-4-2-5-9-27)25-28-10-6-3-7-11-28)32-34(41-35)43(26-38-32)30-22-36(23-30)16-18-37-19-17-36;/h2-15,26,30,37H,16-25H2,1H3,(H,39,40,41);1H.
What are the key properties of 9-(7-azaspiro[3.5]nonan-2-yl)-6-N,6-N-dibenzyl-2-N-[4-(2-methoxyethoxy)phenyl]purine-2,6-diamine;hydrochloride?
9-(7-azaspiro[3.5]nonan-2-yl)-6-N,6-N-dibenzyl-2-N-[4-(2-methoxyethoxy)phenyl]purine-2,6-diamine;hydrochloride has a molecular weight of 640.23 g/mol, XLogP of 6.93, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(7-azaspiro[3.5]nonan-2-yl)-6-N,6-N-dibenzyl-2-N-[4-(2-methoxyethoxy)phenyl]purine-2,6-diamine;hydrochloride is sourced from PubChem (CID 118420661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).