2-N-(4-aminocyclohexyl)-6-N-(4-benzylpiperidin-1-yl)-9-cyclopent-2-en-1-ylpurine-2,6-diamine

C28H38N8 — CID 22563881

IUPAC2-N-(4-aminocyclohexyl)-6-N-(4-benzylpiperidin-1-yl)-9-cyclopent-2-en-1-ylpurine-2,6-diamine
SMILESNC1CCC(Nc2nc(NN3CCC(Cc4ccccc4)CC3)c3ncn(C4C=CCC4)c3n2)CC1
InChIInChI=1S/C28H38N8/c29-22-10-12-23(13-11-22)31-28-32-26(25-27(33-28)36(19-30-25)24-8-4-5-9-24)34-35-16-14-21(15-17-35)18-20-6-2-1-3-7-20/h1-4,6-8,19,21-24H,5,9-18,29H2,(H2,31,32,33,34)
InChIKeyAHDZFONCEQQIGE-UHFFFAOYSA-N
MW486.67 g/mol
LogP4.68
Rot. Bonds7

About 2-N-(4-aminocyclohexyl)-6-N-(4-benzylpiperidin-1-yl)-9-cyclopent-2-en-1-ylpurine-2,6-diamine

2-N-(4-aminocyclohexyl)-6-N-(4-benzylpiperidin-1-yl)-9-cyclopent-2-en-1-ylpurine-2,6-diamine (PubChem CID 22563881) has the molecular formula C28H38N8 and a molecular weight of 486.67 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-6-N-(4-benzylpiperidin-1-yl)-9-cyclopent-2-en-1-ylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-6-N-(4-benzylpiperidin-1-yl)-9-cyclopent-2-en-1-ylpurine-2,6-diamine
PubChem CID22563881
Molecular FormulaC28H38N8
Molecular Weight486.67 g/mol
Exact Mass486.32
IUPAC Name2-N-(4-aminocyclohexyl)-6-N-(4-benzylpiperidin-1-yl)-9-cyclopent-2-en-1-ylpurine-2,6-diamine
SMILESNC1CCC(Nc2nc(NN3CCC(Cc4ccccc4)CC3)c3ncn(C4C=CCC4)c3n2)CC1
InChIInChI=1S/C28H38N8/c29-22-10-12-23(13-11-22)31-28-32-26(25-27(33-28)36(19-30-25)24-8-4-5-9-24)34-35-16-14-21(15-17-35)18-20-6-2-1-3-7-20/h1-4,6-8,19,21-24H,5,9-18,29H2,(H2,31,32,33,34)
InChIKeyAHDZFONCEQQIGE-UHFFFAOYSA-N
XLogP4.68
TPSA96.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.67
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(2-methylphenyl)methyl]piperidin-1-yl]purine-2,6-diamine
CID 18001664
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]purine-2,6-diamine
CID 18002070
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(6-phenylmethoxyhexyl)piperidin-1-yl]purine-2,6-diamine
CID 18002188
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]purine-2,6-diamine;trihydrochloride
CID 18002096
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]purine-2,6-diamine
CID 18001755
2-N-(4-aminocyclohexyl)-6-N-[4-[(2-chloro-4-fluorophenyl)methyl]piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine
CID 18001859
2-N-(4-aminocyclohexyl)-6-N-[(1-benzylpiperidin-4-yl)methyl]-9-cyclopentylpurine-2,6-diamine
CID 22896358
2-N-(4-aminocyclohexyl)-6-N-[4-[(2-chloro-4-fluorophenyl)methyl]piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine;2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]purine-2,6-diamine;hexahydrochloride
CID 173291317
4-N-[9-cyclopentyl-6-[2-(2-phenylethyl)hydrazinyl]purin-2-yl]cyclohexane-1,4-diamine
CID 18473325
2-N-(4-aminocyclohexyl)-6-N-benzyl-9-(oxolan-3-yl)purine-2,6-diamine;dihydrochloride
CID 18457591
2-N-(4-aminocyclohexyl)-6-N-benzyl-9-propylpurine-2,6-diamine
CID 18473319
6-N-(4-aminocyclohexyl)-9-cyclopentyl-2-N-[1-[4-(2-phenylethoxy)butyl]piperidin-4-yl]purine-2,6-diamine
CID 10153104

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-(4-benzylpiperidin-1-yl)-9-cyclopent-2-en-1-ylpurine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-(4-benzylpiperidin-1-yl)-9-cyclopent-2-en-1-ylpurine-2,6-diamine (CID 22563881) is 2-N-(4-aminocyclohexyl)-6-N-(4-benzylpiperidin-1-yl)-9-cyclopent-2-en-1-ylpurine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-6-N-(4-benzylpiperidin-1-yl)-9-cyclopent-2-en-1-ylpurine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-6-N-(4-benzylpiperidin-1-yl)-9-cyclopent-2-en-1-ylpurine-2,6-diamine is NC1CCC(Nc2nc(NN3CCC(Cc4ccccc4)CC3)c3ncn(C4C=CCC4)c3n2)CC1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-6-N-(4-benzylpiperidin-1-yl)-9-cyclopent-2-en-1-ylpurine-2,6-diamine?
The InChIKey is AHDZFONCEQQIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8/c29-22-10-12-23(13-11-22)31-28-32-26(25-27(33-28)36(19-30-25)24-8-4-5-9-24)34-35-16-14-21(15-17-35)18-20-6-2-1-3-7-20/h1-4,6-8,19,21-24H,5,9-18,29H2,(H2,31,32,33,34).
What are the key properties of 2-N-(4-aminocyclohexyl)-6-N-(4-benzylpiperidin-1-yl)-9-cyclopent-2-en-1-ylpurine-2,6-diamine?
2-N-(4-aminocyclohexyl)-6-N-(4-benzylpiperidin-1-yl)-9-cyclopent-2-en-1-ylpurine-2,6-diamine has a molecular weight of 486.67 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-6-N-(4-benzylpiperidin-1-yl)-9-cyclopent-2-en-1-ylpurine-2,6-diamine is sourced from PubChem (CID 22563881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).