4-[(2-chloro-7H-purin-6-yl)amino]phenol

C11H8ClN5O — CID 44588877

IUPAC4-[(2-chloro-7H-purin-6-yl)amino]phenol
SMILESOc1ccc(Nc2nc(Cl)nc3nc[nH]c23)cc1
InChIInChI=1S/C11H8ClN5O/c12-11-16-9-8(13-5-14-9)10(17-11)15-6-1-3-7(18)4-2-6/h1-5,18H,(H2,13,14,15,16,17)
InChIKeyVHUGOHZIGGJTGX-UHFFFAOYSA-N
MW261.67 g/mol
LogP2.46
Rot. Bonds2

About 4-[(2-chloro-7H-purin-6-yl)amino]phenol

4-[(2-chloro-7H-purin-6-yl)amino]phenol (PubChem CID 44588877) has the molecular formula C11H8ClN5O and a molecular weight of 261.67 g/mol. Its IUPAC name is 4-[(2-chloro-7H-purin-6-yl)amino]phenol.

Molecular Properties

Compound Name4-[(2-chloro-7H-purin-6-yl)amino]phenol
PubChem CID44588877
Molecular FormulaC11H8ClN5O
Molecular Weight261.67 g/mol
Exact Mass261.04
IUPAC Name4-[(2-chloro-7H-purin-6-yl)amino]phenol
SMILESOc1ccc(Nc2nc(Cl)nc3nc[nH]c23)cc1
InChIInChI=1S/C11H8ClN5O/c12-11-16-9-8(13-5-14-9)10(17-11)15-6-1-3-7(18)4-2-6/h1-5,18H,(H2,13,14,15,16,17)
InChIKeyVHUGOHZIGGJTGX-UHFFFAOYSA-N
XLogP2.46
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.67
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-7H-purin-6-yl)amino]phenol?
The IUPAC name of 4-[(2-chloro-7H-purin-6-yl)amino]phenol (CID 44588877) is 4-[(2-chloro-7H-purin-6-yl)amino]phenol.
What is the SMILES notation for 4-[(2-chloro-7H-purin-6-yl)amino]phenol?
The canonical SMILES for 4-[(2-chloro-7H-purin-6-yl)amino]phenol is Oc1ccc(Nc2nc(Cl)nc3nc[nH]c23)cc1.
What is the InChIKey of 4-[(2-chloro-7H-purin-6-yl)amino]phenol?
The InChIKey is VHUGOHZIGGJTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN5O/c12-11-16-9-8(13-5-14-9)10(17-11)15-6-1-3-7(18)4-2-6/h1-5,18H,(H2,13,14,15,16,17).
What are the key properties of 4-[(2-chloro-7H-purin-6-yl)amino]phenol?
4-[(2-chloro-7H-purin-6-yl)amino]phenol has a molecular weight of 261.67 g/mol, XLogP of 2.46, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-7H-purin-6-yl)amino]phenol is sourced from PubChem (CID 44588877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).