2-N-(4-aminobutyl)-9-cyclopentyl-6-N-[3-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine

C25H36N8O — CID 155519778

IUPAC2-N-(4-aminobutyl)-9-cyclopentyl-6-N-[3-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine
SMILESNCCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)c2ncn(C3CCCC3)c2n1
InChIInChI=1S/C25H36N8O/c26-10-3-4-11-27-25-30-23(22-24(31-25)33(18-28-22)21-8-1-2-9-21)29-20-7-5-6-19(16-20)17-32-12-14-34-15-13-32/h5-7,16,18,21H,1-4,8-15,17,26H2,(H2,27,29,30,31)
InChIKeyIHCMJWSTFFMONB-UHFFFAOYSA-N
MW464.62 g/mol
LogP3.67
Rot. Bonds10

About 2-N-(4-aminobutyl)-9-cyclopentyl-6-N-[3-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine

2-N-(4-aminobutyl)-9-cyclopentyl-6-N-[3-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine (PubChem CID 155519778) has the molecular formula C25H36N8O and a molecular weight of 464.62 g/mol. Its IUPAC name is 2-N-(4-aminobutyl)-9-cyclopentyl-6-N-[3-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminobutyl)-9-cyclopentyl-6-N-[3-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine
PubChem CID155519778
Molecular FormulaC25H36N8O
Molecular Weight464.62 g/mol
Exact Mass464.30
IUPAC Name2-N-(4-aminobutyl)-9-cyclopentyl-6-N-[3-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine
SMILESNCCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)c2ncn(C3CCCC3)c2n1
InChIInChI=1S/C25H36N8O/c26-10-3-4-11-27-25-30-23(22-24(31-25)33(18-28-22)21-8-1-2-9-21)29-20-7-5-6-19(16-20)17-32-12-14-34-15-13-32/h5-7,16,18,21H,1-4,8-15,17,26H2,(H2,27,29,30,31)
InChIKeyIHCMJWSTFFMONB-UHFFFAOYSA-N
XLogP3.67
TPSA106.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.62
LogP ≤ 53.67
H-Bond Donors ≤ 53
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 2-N-(4-aminobutyl)-9-cyclopentyl-6-N-[3-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine?
The IUPAC name of 2-N-(4-aminobutyl)-9-cyclopentyl-6-N-[3-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine (CID 155519778) is 2-N-(4-aminobutyl)-9-cyclopentyl-6-N-[3-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminobutyl)-9-cyclopentyl-6-N-[3-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminobutyl)-9-cyclopentyl-6-N-[3-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine is NCCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)c2ncn(C3CCCC3)c2n1.
What is the InChIKey of 2-N-(4-aminobutyl)-9-cyclopentyl-6-N-[3-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine?
The InChIKey is IHCMJWSTFFMONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N8O/c26-10-3-4-11-27-25-30-23(22-24(31-25)33(18-28-22)21-8-1-2-9-21)29-20-7-5-6-19(16-20)17-32-12-14-34-15-13-32/h5-7,16,18,21H,1-4,8-15,17,26H2,(H2,27,29,30,31).
What are the key properties of 2-N-(4-aminobutyl)-9-cyclopentyl-6-N-[3-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine?
2-N-(4-aminobutyl)-9-cyclopentyl-6-N-[3-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine has a molecular weight of 464.62 g/mol, XLogP of 3.67, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminobutyl)-9-cyclopentyl-6-N-[3-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine is sourced from PubChem (CID 155519778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).