5-[(2-chloro-7H-purin-6-yl)amino]-2-methylpentan-1-ol

C11H16ClN5O — CID 114152174

IUPAC5-[(2-chloro-7H-purin-6-yl)amino]-2-methylpentan-1-ol
SMILESCC(CO)CCCNc1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C11H16ClN5O/c1-7(5-18)3-2-4-13-9-8-10(15-6-14-8)17-11(12)16-9/h6-7,18H,2-5H2,1H3,(H2,13,14,15,16,17)
InChIKeyWTMYBYWOTIYRKE-UHFFFAOYSA-N
MW269.74 g/mol
LogP1.83
Rot. Bonds6

About 5-[(2-chloro-7H-purin-6-yl)amino]-2-methylpentan-1-ol

5-[(2-chloro-7H-purin-6-yl)amino]-2-methylpentan-1-ol (PubChem CID 114152174) has the molecular formula C11H16ClN5O and a molecular weight of 269.74 g/mol. Its IUPAC name is 5-[(2-chloro-7H-purin-6-yl)amino]-2-methylpentan-1-ol.

Molecular Properties

Compound Name5-[(2-chloro-7H-purin-6-yl)amino]-2-methylpentan-1-ol
PubChem CID114152174
Molecular FormulaC11H16ClN5O
Molecular Weight269.74 g/mol
Exact Mass269.10
IUPAC Name5-[(2-chloro-7H-purin-6-yl)amino]-2-methylpentan-1-ol
SMILESCC(CO)CCCNc1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C11H16ClN5O/c1-7(5-18)3-2-4-13-9-8-10(15-6-14-8)17-11(12)16-9/h6-7,18H,2-5H2,1H3,(H2,13,14,15,16,17)
InChIKeyWTMYBYWOTIYRKE-UHFFFAOYSA-N
XLogP1.83
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.74
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(2-chloro-7H-purin-6-yl)amino]-2-methylpentan-1-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-7H-purin-6-yl)amino]-2-methylpentan-1-ol?
The IUPAC name of 5-[(2-chloro-7H-purin-6-yl)amino]-2-methylpentan-1-ol (CID 114152174) is 5-[(2-chloro-7H-purin-6-yl)amino]-2-methylpentan-1-ol.
What is the SMILES notation for 5-[(2-chloro-7H-purin-6-yl)amino]-2-methylpentan-1-ol?
The canonical SMILES for 5-[(2-chloro-7H-purin-6-yl)amino]-2-methylpentan-1-ol is CC(CO)CCCNc1nc(Cl)nc2nc[nH]c12.
What is the InChIKey of 5-[(2-chloro-7H-purin-6-yl)amino]-2-methylpentan-1-ol?
The InChIKey is WTMYBYWOTIYRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN5O/c1-7(5-18)3-2-4-13-9-8-10(15-6-14-8)17-11(12)16-9/h6-7,18H,2-5H2,1H3,(H2,13,14,15,16,17).
What are the key properties of 5-[(2-chloro-7H-purin-6-yl)amino]-2-methylpentan-1-ol?
5-[(2-chloro-7H-purin-6-yl)amino]-2-methylpentan-1-ol has a molecular weight of 269.74 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-7H-purin-6-yl)amino]-2-methylpentan-1-ol is sourced from PubChem (CID 114152174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).