2-N-(4-aminocyclohexyl)-6-N-(1-butoxybutyl)-9-cyclopentyl-6-N-piperidin-1-ylpurine-2,6-diamine

C29H50N8O — CID 70033581

IUPAC2-N-(4-aminocyclohexyl)-6-N-(1-butoxybutyl)-9-cyclopentyl-6-N-piperidin-1-ylpurine-2,6-diamine
SMILESCCCCOC(CCC)N(c1nc(NC2CCC(N)CC2)nc2c1ncn2C1CCCC1)N1CCCCC1
InChIInChI=1S/C29H50N8O/c1-3-5-20-38-25(11-4-2)37(35-18-9-6-10-19-35)28-26-27(36(21-31-26)24-12-7-8-13-24)33-29(34-28)32-23-16-14-22(30)15-17-23/h21-25H,3-20,30H2,1-2H3,(H,32,33,34)
InChIKeyMMMYSKTUAUMXBM-UHFFFAOYSA-N
MW526.77 g/mol
LogP5.77
Rot. Bonds12

About 2-N-(4-aminocyclohexyl)-6-N-(1-butoxybutyl)-9-cyclopentyl-6-N-piperidin-1-ylpurine-2,6-diamine

2-N-(4-aminocyclohexyl)-6-N-(1-butoxybutyl)-9-cyclopentyl-6-N-piperidin-1-ylpurine-2,6-diamine (PubChem CID 70033581) has the molecular formula C29H50N8O and a molecular weight of 526.77 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-6-N-(1-butoxybutyl)-9-cyclopentyl-6-N-piperidin-1-ylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-6-N-(1-butoxybutyl)-9-cyclopentyl-6-N-piperidin-1-ylpurine-2,6-diamine
PubChem CID70033581
Molecular FormulaC29H50N8O
Molecular Weight526.77 g/mol
Exact Mass526.41
IUPAC Name2-N-(4-aminocyclohexyl)-6-N-(1-butoxybutyl)-9-cyclopentyl-6-N-piperidin-1-ylpurine-2,6-diamine
SMILESCCCCOC(CCC)N(c1nc(NC2CCC(N)CC2)nc2c1ncn2C1CCCC1)N1CCCCC1
InChIInChI=1S/C29H50N8O/c1-3-5-20-38-25(11-4-2)37(35-18-9-6-10-19-35)28-26-27(36(21-31-26)24-12-7-8-13-24)33-29(34-28)32-23-16-14-22(30)15-17-23/h21-25H,3-20,30H2,1-2H3,(H,32,33,34)
InChIKeyMMMYSKTUAUMXBM-UHFFFAOYSA-N
XLogP5.77
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.77
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-N-(4-aminocyclohexyl)-6-N-(1-butoxybutyl)-9-cyclopentyl-6-N-piperidin-1-ylpurine-2,6-diamine with MolForge

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Launch Full Analysis

Related Compounds

2-N-(4-aminocyclohexyl)-6-N-[4-(1-butoxypropyl)piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine
CID 18002178
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] butyl carbonate
CID 69020294
2-[amino-[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]ethanol
CID 18473413
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-hexylpurine-2,6-diamine;dihydrochloride
CID 18473399
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-ethyl-6-N-pyridin-4-ylpurine-2,6-diamine;hydrochloride
CID 142647471
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-[3-(dibutylamino)propyl]piperidin-4-yl]purine-2,6-diamine
CID 10239878
1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]pentan-1-one
CID 10144126
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;dihydrochloride
CID 10144125
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-(cyclopropylmethyl)piperidin-4-yl]purine-2,6-diamine
CID 22896340
4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-pentylpiperidine-1-carboxamide
CID 69020100

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-(1-butoxybutyl)-9-cyclopentyl-6-N-piperidin-1-ylpurine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-(1-butoxybutyl)-9-cyclopentyl-6-N-piperidin-1-ylpurine-2,6-diamine (CID 70033581) is 2-N-(4-aminocyclohexyl)-6-N-(1-butoxybutyl)-9-cyclopentyl-6-N-piperidin-1-ylpurine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-6-N-(1-butoxybutyl)-9-cyclopentyl-6-N-piperidin-1-ylpurine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-6-N-(1-butoxybutyl)-9-cyclopentyl-6-N-piperidin-1-ylpurine-2,6-diamine is CCCCOC(CCC)N(c1nc(NC2CCC(N)CC2)nc2c1ncn2C1CCCC1)N1CCCCC1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-6-N-(1-butoxybutyl)-9-cyclopentyl-6-N-piperidin-1-ylpurine-2,6-diamine?
The InChIKey is MMMYSKTUAUMXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N8O/c1-3-5-20-38-25(11-4-2)37(35-18-9-6-10-19-35)28-26-27(36(21-31-26)24-12-7-8-13-24)33-29(34-28)32-23-16-14-22(30)15-17-23/h21-25H,3-20,30H2,1-2H3,(H,32,33,34).
What are the key properties of 2-N-(4-aminocyclohexyl)-6-N-(1-butoxybutyl)-9-cyclopentyl-6-N-piperidin-1-ylpurine-2,6-diamine?
2-N-(4-aminocyclohexyl)-6-N-(1-butoxybutyl)-9-cyclopentyl-6-N-piperidin-1-ylpurine-2,6-diamine has a molecular weight of 526.77 g/mol, XLogP of 5.77, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-6-N-(1-butoxybutyl)-9-cyclopentyl-6-N-piperidin-1-ylpurine-2,6-diamine is sourced from PubChem (CID 70033581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).