8-[4-(chloromethyl)phenyl]-7H-purin-6-amine

C12H10ClN5 — CID 114608101

IUPAC8-[4-(chloromethyl)phenyl]-7H-purin-6-amine
SMILESNc1ncnc2nc(-c3ccc(CCl)cc3)[nH]c12
InChIInChI=1S/C12H10ClN5/c13-5-7-1-3-8(4-2-7)11-17-9-10(14)15-6-16-12(9)18-11/h1-4,6H,5H2,(H3,14,15,16,17,18)
InChIKeyJPCWBEPJGDKPOM-UHFFFAOYSA-N
MW259.70 g/mol
LogP2.34
Rot. Bonds2

About 8-[4-(chloromethyl)phenyl]-7H-purin-6-amine

8-[4-(chloromethyl)phenyl]-7H-purin-6-amine (PubChem CID 114608101) has the molecular formula C12H10ClN5 and a molecular weight of 259.70 g/mol. Its IUPAC name is 8-[4-(chloromethyl)phenyl]-7H-purin-6-amine.

Molecular Properties

Compound Name8-[4-(chloromethyl)phenyl]-7H-purin-6-amine
PubChem CID114608101
Molecular FormulaC12H10ClN5
Molecular Weight259.70 g/mol
Exact Mass259.06
IUPAC Name8-[4-(chloromethyl)phenyl]-7H-purin-6-amine
SMILESNc1ncnc2nc(-c3ccc(CCl)cc3)[nH]c12
InChIInChI=1S/C12H10ClN5/c13-5-7-1-3-8(4-2-7)11-17-9-10(14)15-6-16-12(9)18-11/h1-4,6H,5H2,(H3,14,15,16,17,18)
InChIKeyJPCWBEPJGDKPOM-UHFFFAOYSA-N
XLogP2.34
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.70
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-(4-amino-3-methylphenyl)-7H-purin-6-amine
CID 114608073
8-(3,5-dimethylphenyl)-7H-purin-6-amine
CID 114608308
8-(3-iodophenyl)-7H-purin-6-amine
CID 114608191
8-(5-chlorothiophen-2-yl)-7H-purin-6-amine
CID 114608421
8-(3-methoxy-4-methylphenyl)-7H-purin-6-amine
CID 114608321
8-[5-[3,5-dichloro-4-(chloromethyl)phenyl]-1,3-benzoxazol-2-yl]-7H-purin-6-amine
CID 155243051
8-(5-chlorofuran-2-yl)-7H-purin-6-amine
CID 106688338
8-(2-amino-5-chlorophenyl)-7H-purin-6-amine
CID 114607883
8-(5-amino-2-chlorophenyl)-7H-purin-6-amine
CID 114607833
8-(2-ethylphenyl)-7H-purin-6-amine
CID 114608258
8-(3-bromo-2-chlorophenyl)-7H-purin-6-amine
CID 114608330
6-(6-amino-7H-purin-8-yl)-1H-pyridin-2-one
CID 114040234

Frequently Asked Questions

What is the IUPAC name of 8-[4-(chloromethyl)phenyl]-7H-purin-6-amine?
The IUPAC name of 8-[4-(chloromethyl)phenyl]-7H-purin-6-amine (CID 114608101) is 8-[4-(chloromethyl)phenyl]-7H-purin-6-amine.
What is the SMILES notation for 8-[4-(chloromethyl)phenyl]-7H-purin-6-amine?
The canonical SMILES for 8-[4-(chloromethyl)phenyl]-7H-purin-6-amine is Nc1ncnc2nc(-c3ccc(CCl)cc3)[nH]c12.
What is the InChIKey of 8-[4-(chloromethyl)phenyl]-7H-purin-6-amine?
The InChIKey is JPCWBEPJGDKPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5/c13-5-7-1-3-8(4-2-7)11-17-9-10(14)15-6-16-12(9)18-11/h1-4,6H,5H2,(H3,14,15,16,17,18).
What are the key properties of 8-[4-(chloromethyl)phenyl]-7H-purin-6-amine?
8-[4-(chloromethyl)phenyl]-7H-purin-6-amine has a molecular weight of 259.70 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(chloromethyl)phenyl]-7H-purin-6-amine is sourced from PubChem (CID 114608101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).