2-butoxy-9-[4-(1-ethylpiperidin-4-yl)butyl]-8-methoxypurine

C21H35N5O2 — CID 151673452

IUPAC2-butoxy-9-[4-(1-ethylpiperidin-4-yl)butyl]-8-methoxypurine
SMILESCCCCOc1ncc2nc(OC)n(CCCCC3CCN(CC)CC3)c2n1
InChIInChI=1S/C21H35N5O2/c1-4-6-15-28-20-22-16-18-19(24-20)26(21(23-18)27-3)12-8-7-9-17-10-13-25(5-2)14-11-17/h16-17H,4-15H2,1-3H3
InChIKeyQZASCRIIEOERRH-UHFFFAOYSA-N
MW389.54 g/mol
LogP3.92
Rot. Bonds11

About 2-butoxy-9-[4-(1-ethylpiperidin-4-yl)butyl]-8-methoxypurine

2-butoxy-9-[4-(1-ethylpiperidin-4-yl)butyl]-8-methoxypurine (PubChem CID 151673452) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is 2-butoxy-9-[4-(1-ethylpiperidin-4-yl)butyl]-8-methoxypurine.

Molecular Properties

Compound Name2-butoxy-9-[4-(1-ethylpiperidin-4-yl)butyl]-8-methoxypurine
PubChem CID151673452
Molecular FormulaC21H35N5O2
Molecular Weight389.54 g/mol
Exact Mass389.28
IUPAC Name2-butoxy-9-[4-(1-ethylpiperidin-4-yl)butyl]-8-methoxypurine
SMILESCCCCOc1ncc2nc(OC)n(CCCCC3CCN(CC)CC3)c2n1
InChIInChI=1S/C21H35N5O2/c1-4-6-15-28-20-22-16-18-19(24-20)26(21(23-18)27-3)12-8-7-9-17-10-13-25(5-2)14-11-17/h16-17H,4-15H2,1-3H3
InChIKeyQZASCRIIEOERRH-UHFFFAOYSA-N
XLogP3.92
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-butoxy-9-[4-(1-ethylpiperidin-4-yl)butyl]-8-methoxypurine 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-butoxy-8-methoxy-9-(oxan-2-yl)purine
CID 141220651
2-butoxy-9-[5-(4-ethylpiperazin-1-yl)pentyl]-8-methoxypurin-6-amine
CID 58291024
2-butoxy-9-[6-(4-ethylpiperazin-1-yl)hexyl]-8-methoxypurin-6-amine
CID 58291076
2-butoxy-9-[3-(4-ethylpiperazin-1-yl)propyl]-8-methoxypurin-6-amine
CID 58291008
6-amino-2-butoxy-9-[3-(1-butylpiperidin-4-yl)propyl]-7H-purin-8-one
CID 67233137
4-amino-2-butoxy-7-[6-(1-ethylpiperidin-4-yl)hexyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58306131
6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one
CID 67181623
benzyl 4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperidine-1-carboxylate
CID 58306071
4-[3-(4-cyclopropylbutyl)-2-methoxybenzimidazol-5-yl]morpholine
CID 175756694
benzyl 3-[4-(2-butoxy-8-methoxy-6-methylpurin-9-yl)butyl]piperidine-1-carboxylate
CID 123165366
4-butyl-1-ethylpiperidine;hydrofluoride
CID 175875172
9-(4-bromobutyl)-2-butoxy-8-methoxypurin-6-amine
CID 23158511

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-9-[4-(1-ethylpiperidin-4-yl)butyl]-8-methoxypurine?
The IUPAC name of 2-butoxy-9-[4-(1-ethylpiperidin-4-yl)butyl]-8-methoxypurine (CID 151673452) is 2-butoxy-9-[4-(1-ethylpiperidin-4-yl)butyl]-8-methoxypurine.
What is the SMILES notation for 2-butoxy-9-[4-(1-ethylpiperidin-4-yl)butyl]-8-methoxypurine?
The canonical SMILES for 2-butoxy-9-[4-(1-ethylpiperidin-4-yl)butyl]-8-methoxypurine is CCCCOc1ncc2nc(OC)n(CCCCC3CCN(CC)CC3)c2n1.
What is the InChIKey of 2-butoxy-9-[4-(1-ethylpiperidin-4-yl)butyl]-8-methoxypurine?
The InChIKey is QZASCRIIEOERRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2/c1-4-6-15-28-20-22-16-18-19(24-20)26(21(23-18)27-3)12-8-7-9-17-10-13-25(5-2)14-11-17/h16-17H,4-15H2,1-3H3.
What are the key properties of 2-butoxy-9-[4-(1-ethylpiperidin-4-yl)butyl]-8-methoxypurine?
2-butoxy-9-[4-(1-ethylpiperidin-4-yl)butyl]-8-methoxypurine has a molecular weight of 389.54 g/mol, XLogP of 3.92, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-9-[4-(1-ethylpiperidin-4-yl)butyl]-8-methoxypurine is sourced from PubChem (CID 151673452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).