2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-(4-ethoxybutyl)piperidin-4-yl]purine-2,6-diamine

C27H46N8O — CID 10195908

IUPAC2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-(4-ethoxybutyl)piperidin-4-yl]purine-2,6-diamine
SMILESCCOCCCCN1CCC(Nc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)CC1
InChIInChI=1S/C27H46N8O/c1-2-36-18-6-5-15-34-16-13-22(14-17-34)30-25-24-26(35(19-29-24)23-7-3-4-8-23)33-27(32-25)31-21-11-9-20(28)10-12-21/h19-23H,2-18,28H2,1H3,(H2,30,31,32,33)
InChIKeyJMEFRUCMGKLSQO-UHFFFAOYSA-N
MW498.72 g/mol
LogP4.32
Rot. Bonds11

About 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-(4-ethoxybutyl)piperidin-4-yl]purine-2,6-diamine

2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-(4-ethoxybutyl)piperidin-4-yl]purine-2,6-diamine (PubChem CID 10195908) has the molecular formula C27H46N8O and a molecular weight of 498.72 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-(4-ethoxybutyl)piperidin-4-yl]purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-(4-ethoxybutyl)piperidin-4-yl]purine-2,6-diamine
PubChem CID10195908
Molecular FormulaC27H46N8O
Molecular Weight498.72 g/mol
Exact Mass498.38
IUPAC Name2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-(4-ethoxybutyl)piperidin-4-yl]purine-2,6-diamine
SMILESCCOCCCCN1CCC(Nc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)CC1
InChIInChI=1S/C27H46N8O/c1-2-36-18-6-5-15-34-16-13-22(14-17-34)30-25-24-26(35(19-29-24)23-7-3-4-8-23)33-27(32-25)31-21-11-9-20(28)10-12-21/h19-23H,2-18,28H2,1H3,(H2,30,31,32,33)
InChIKeyJMEFRUCMGKLSQO-UHFFFAOYSA-N
XLogP4.32
TPSA106.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.72
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-(4-ethoxybutyl)piperidin-4-yl]purine-2,6-diamine with MolForge

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Related Compounds

6-N-(4-aminocyclohexyl)-9-cyclopentyl-2-N-[1-[4-(2-phenylethoxy)butyl]piperidin-4-yl]purine-2,6-diamine
CID 10153104
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)-9-cyclopentyl-6-N-[1-[3-(dibutylamino)propyl]piperidin-4-yl]purine-2,6-diamine
CID 10239878
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-(cyclopropylmethyl)piperidin-4-yl]purine-2,6-diamine
CID 22896340
ethyl 3-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-3-oxopropanoate
CID 10121127
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] butyl carbonate
CID 69020294
1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]pentan-1-one
CID 10144126
4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-ethylpiperidine-1-carboxamide
CID 69021040
1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]pentan-1-one;dihydrochloride
CID 10144125
4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-pentylpiperidine-1-carboxamide
CID 69020100
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-(4-ethoxyphenyl)carbamate
CID 69021932
2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine
CID 22896351

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-(4-ethoxybutyl)piperidin-4-yl]purine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-(4-ethoxybutyl)piperidin-4-yl]purine-2,6-diamine (CID 10195908) is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-(4-ethoxybutyl)piperidin-4-yl]purine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-(4-ethoxybutyl)piperidin-4-yl]purine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-(4-ethoxybutyl)piperidin-4-yl]purine-2,6-diamine is CCOCCCCN1CCC(Nc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)CC1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-(4-ethoxybutyl)piperidin-4-yl]purine-2,6-diamine?
The InChIKey is JMEFRUCMGKLSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N8O/c1-2-36-18-6-5-15-34-16-13-22(14-17-34)30-25-24-26(35(19-29-24)23-7-3-4-8-23)33-27(32-25)31-21-11-9-20(28)10-12-21/h19-23H,2-18,28H2,1H3,(H2,30,31,32,33).
What are the key properties of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-(4-ethoxybutyl)piperidin-4-yl]purine-2,6-diamine?
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-(4-ethoxybutyl)piperidin-4-yl]purine-2,6-diamine has a molecular weight of 498.72 g/mol, XLogP of 4.32, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-(4-ethoxybutyl)piperidin-4-yl]purine-2,6-diamine is sourced from PubChem (CID 10195908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).