2-N-butyl-8-methoxy-9-[3-(oxolan-2-ylmethylamino)propyl]purine-2,6-diamine

C18H31N7O2 — CID 67211919

IUPAC2-N-butyl-8-methoxy-9-[3-(oxolan-2-ylmethylamino)propyl]purine-2,6-diamine
SMILESCCCCNc1nc(N)c2nc(OC)n(CCCNCC3CCCO3)c2n1
InChIInChI=1S/C18H31N7O2/c1-3-4-9-21-17-23-15(19)14-16(24-17)25(18(22-14)26-2)10-6-8-20-12-13-7-5-11-27-13/h13,20H,3-12H2,1-2H3,(H3,19,21,23,24)
InChIKeyWOCNMWSZYFSRJH-UHFFFAOYSA-N
MW377.49 g/mol
LogP1.79
Rot. Bonds11

About 2-N-butyl-8-methoxy-9-[3-(oxolan-2-ylmethylamino)propyl]purine-2,6-diamine

2-N-butyl-8-methoxy-9-[3-(oxolan-2-ylmethylamino)propyl]purine-2,6-diamine (PubChem CID 67211919) has the molecular formula C18H31N7O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-N-butyl-8-methoxy-9-[3-(oxolan-2-ylmethylamino)propyl]purine-2,6-diamine.

Molecular Properties

Compound Name2-N-butyl-8-methoxy-9-[3-(oxolan-2-ylmethylamino)propyl]purine-2,6-diamine
PubChem CID67211919
Molecular FormulaC18H31N7O2
Molecular Weight377.49 g/mol
Exact Mass377.25
IUPAC Name2-N-butyl-8-methoxy-9-[3-(oxolan-2-ylmethylamino)propyl]purine-2,6-diamine
SMILESCCCCNc1nc(N)c2nc(OC)n(CCCNCC3CCCO3)c2n1
InChIInChI=1S/C18H31N7O2/c1-3-4-9-21-17-23-15(19)14-16(24-17)25(18(22-14)26-2)10-6-8-20-12-13-7-5-11-27-13/h13,20H,3-12H2,1-2H3,(H3,19,21,23,24)
InChIKeyWOCNMWSZYFSRJH-UHFFFAOYSA-N
XLogP1.79
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-N-butyl-8-methoxy-9-[3-(oxolan-2-ylmethylamino)propyl]purine-2,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N-butyl-8-methoxy-9-[3-[2-(oxolan-2-yl)ethylamino]propyl]purine-2,6-diamine
CID 67211731
8-methoxy-9-[3-(oxolan-2-ylmethylamino)propyl]-2-[(2S)-pentan-2-yl]oxypurin-6-amine
CID 67211502
6-amino-2-(butylamino)-9-[3-(oxolan-2-ylmethylamino)propyl]-7H-purin-8-one
CID 67224012
9-(2-bromoethyl)-2-N-butyl-8-methoxypurine-2,6-diamine
CID 58291032
8-methoxy-9-[3-[2-(oxolan-2-yl)ethylamino]propyl]-2-pentan-2-yloxypurin-6-amine
CID 77241502
2-N-butyl-9-[7-[ethyl(propyl)amino]-5-methylhept-4-enyl]-8-methoxypurine-2,6-diamine
CID 91403184
N-butyl-N'-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 54806845
3-morpholin-4-yl-N-[[(2R)-oxolan-2-yl]methyl]propan-1-amine
CID 93262389
3-butoxy-N-(oxan-2-ylmethyl)propan-1-amine
CID 115574364
N-(oxan-2-ylmethyl)propan-1-amine
CID 13288217
3-ethoxy-N-(oxolan-2-ylmethyl)propan-1-amine
CID 43180080
2-N-(2-methoxyethyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 40517568

Frequently Asked Questions

What is the IUPAC name of 2-N-butyl-8-methoxy-9-[3-(oxolan-2-ylmethylamino)propyl]purine-2,6-diamine?
The IUPAC name of 2-N-butyl-8-methoxy-9-[3-(oxolan-2-ylmethylamino)propyl]purine-2,6-diamine (CID 67211919) is 2-N-butyl-8-methoxy-9-[3-(oxolan-2-ylmethylamino)propyl]purine-2,6-diamine.
What is the SMILES notation for 2-N-butyl-8-methoxy-9-[3-(oxolan-2-ylmethylamino)propyl]purine-2,6-diamine?
The canonical SMILES for 2-N-butyl-8-methoxy-9-[3-(oxolan-2-ylmethylamino)propyl]purine-2,6-diamine is CCCCNc1nc(N)c2nc(OC)n(CCCNCC3CCCO3)c2n1.
What is the InChIKey of 2-N-butyl-8-methoxy-9-[3-(oxolan-2-ylmethylamino)propyl]purine-2,6-diamine?
The InChIKey is WOCNMWSZYFSRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N7O2/c1-3-4-9-21-17-23-15(19)14-16(24-17)25(18(22-14)26-2)10-6-8-20-12-13-7-5-11-27-13/h13,20H,3-12H2,1-2H3,(H3,19,21,23,24).
What are the key properties of 2-N-butyl-8-methoxy-9-[3-(oxolan-2-ylmethylamino)propyl]purine-2,6-diamine?
2-N-butyl-8-methoxy-9-[3-(oxolan-2-ylmethylamino)propyl]purine-2,6-diamine has a molecular weight of 377.49 g/mol, XLogP of 1.79, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-butyl-8-methoxy-9-[3-(oxolan-2-ylmethylamino)propyl]purine-2,6-diamine is sourced from PubChem (CID 67211919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).