2-N-(4-aminocyclohexyl)-6-N-[4-(1-butoxypropyl)piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine

C28H48N8O — CID 18002178

IUPAC2-N-(4-aminocyclohexyl)-6-N-[4-(1-butoxypropyl)piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine
SMILESCCCCOC(CC)C1CCN(Nc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)CC1
InChIInChI=1S/C28H48N8O/c1-3-5-18-37-24(4-2)20-14-16-35(17-15-20)34-26-25-27(36(19-30-25)23-8-6-7-9-23)33-28(32-26)31-22-12-10-21(29)11-13-22/h19-24H,3-18,29H2,1-2H3,(H2,31,32,33,34)
InChIKeyXYDLSFSUBBWPEW-UHFFFAOYSA-N
MW512.75 g/mol
LogP5.26
Rot. Bonds11

About 2-N-(4-aminocyclohexyl)-6-N-[4-(1-butoxypropyl)piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine

2-N-(4-aminocyclohexyl)-6-N-[4-(1-butoxypropyl)piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine (PubChem CID 18002178) has the molecular formula C28H48N8O and a molecular weight of 512.75 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-6-N-[4-(1-butoxypropyl)piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-6-N-[4-(1-butoxypropyl)piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine
PubChem CID18002178
Molecular FormulaC28H48N8O
Molecular Weight512.75 g/mol
Exact Mass512.40
IUPAC Name2-N-(4-aminocyclohexyl)-6-N-[4-(1-butoxypropyl)piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine
SMILESCCCCOC(CC)C1CCN(Nc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)CC1
InChIInChI=1S/C28H48N8O/c1-3-5-18-37-24(4-2)20-14-16-35(17-15-20)34-26-25-27(36(19-30-25)23-8-6-7-9-23)33-28(32-26)31-22-12-10-21(29)11-13-22/h19-24H,3-18,29H2,1-2H3,(H2,31,32,33,34)
InChIKeyXYDLSFSUBBWPEW-UHFFFAOYSA-N
XLogP5.26
TPSA106.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.75
LogP ≤ 55.26
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)-6-N-[4-(1-butoxypropyl)piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine with MolForge

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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
[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-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]purine-2,6-diamine
CID 18002070
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-hexylpurine-2,6-diamine;dihydrochloride
CID 18473399
2-N-(4-aminocyclohexyl)-6-N-(1-butoxybutyl)-9-cyclopentyl-6-N-piperidin-1-ylpurine-2,6-diamine
CID 70033581
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-[(2,4-difluorophenyl)methyl]piperidin-1-yl]purine-2,6-diamine
CID 18001755
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-[1-(4-ethoxybutyl)piperidin-4-yl]purine-2,6-diamine
CID 10195908
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-pentylpiperidine-1-carboxamide
CID 69020100
2-N-(4-aminocyclohexyl)-6-N-[4-[(2-chloro-4-fluorophenyl)methyl]piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine
CID 18001859

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[4-(1-butoxypropyl)piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[4-(1-butoxypropyl)piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine (CID 18002178) is 2-N-(4-aminocyclohexyl)-6-N-[4-(1-butoxypropyl)piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-6-N-[4-(1-butoxypropyl)piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-6-N-[4-(1-butoxypropyl)piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine is CCCCOC(CC)C1CCN(Nc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)CC1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-6-N-[4-(1-butoxypropyl)piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine?
The InChIKey is XYDLSFSUBBWPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N8O/c1-3-5-18-37-24(4-2)20-14-16-35(17-15-20)34-26-25-27(36(19-30-25)23-8-6-7-9-23)33-28(32-26)31-22-12-10-21(29)11-13-22/h19-24H,3-18,29H2,1-2H3,(H2,31,32,33,34).
What are the key properties of 2-N-(4-aminocyclohexyl)-6-N-[4-(1-butoxypropyl)piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine?
2-N-(4-aminocyclohexyl)-6-N-[4-(1-butoxypropyl)piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine has a molecular weight of 512.75 g/mol, XLogP of 5.26, 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)-6-N-[4-(1-butoxypropyl)piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine is sourced from PubChem (CID 18002178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).