3-N-(6-chloro-7H-purin-2-yl)benzene-1,3-diamine

C11H9ClN6 — CID 87707609

IUPAC3-N-(6-chloro-7H-purin-2-yl)benzene-1,3-diamine
SMILESNc1cccc(Nc2nc(Cl)c3[nH]cnc3n2)c1
InChIInChI=1S/C11H9ClN6/c12-9-8-10(15-5-14-8)18-11(17-9)16-7-3-1-2-6(13)4-7/h1-5H,13H2,(H2,14,15,16,17,18)
InChIKeyCLZMMJJVSLYTKH-UHFFFAOYSA-N
MW260.69 g/mol
LogP2.33
Rot. Bonds2

About 3-N-(6-chloro-7H-purin-2-yl)benzene-1,3-diamine

3-N-(6-chloro-7H-purin-2-yl)benzene-1,3-diamine (PubChem CID 87707609) has the molecular formula C11H9ClN6 and a molecular weight of 260.69 g/mol. Its IUPAC name is 3-N-(6-chloro-7H-purin-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(6-chloro-7H-purin-2-yl)benzene-1,3-diamine
PubChem CID87707609
Molecular FormulaC11H9ClN6
Molecular Weight260.69 g/mol
Exact Mass260.06
IUPAC Name3-N-(6-chloro-7H-purin-2-yl)benzene-1,3-diamine
SMILESNc1cccc(Nc2nc(Cl)c3[nH]cnc3n2)c1
InChIInChI=1S/C11H9ClN6/c12-9-8-10(15-5-14-8)18-11(17-9)16-7-3-1-2-6(13)4-7/h1-5H,13H2,(H2,14,15,16,17,18)
InChIKeyCLZMMJJVSLYTKH-UHFFFAOYSA-N
XLogP2.33
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.69
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-(3-methoxyphenyl)-7H-purine-2,6-diamine
CID 69033546
2-N-[3-(dimethylamino)phenyl]-7H-purine-2,6-diamine
CID 117084265
2-chloro-N-(3-nitrophenyl)-7H-purin-6-amine;2,6-dichloro-7H-purine
CID 159255333
2-N-quinolin-6-yl-7H-purine-2,6-diamine
CID 117084904
3-[(6-ethynyl-7H-purin-2-yl)amino]benzamide
CID 162658710
2,6-dichloro-7H-purine
CID 10750289
3-N-[4-(3-aminophenyl)pyrimidin-2-yl]benzene-1,3-diamine
CID 11492825
benzyl N-(6-chloro-7H-purin-2-yl)carbamate
CID 130581137
6-N-(3-ethoxyphenyl)-2-N-methyl-7H-purine-2,6-diamine
CID 114784398
2-chloro-N-(3-propan-2-ylphenyl)-7H-purin-6-amine
CID 104787073
1-N-(2-chloro-7H-purin-6-yl)-3-N,3-N-dimethylbenzene-1,3-diamine
CID 104787440
2-amino-N-(6-chloro-7H-purin-2-yl)butanamide
CID 114052303

Frequently Asked Questions

What is the IUPAC name of 3-N-(6-chloro-7H-purin-2-yl)benzene-1,3-diamine?
The IUPAC name of 3-N-(6-chloro-7H-purin-2-yl)benzene-1,3-diamine (CID 87707609) is 3-N-(6-chloro-7H-purin-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-(6-chloro-7H-purin-2-yl)benzene-1,3-diamine?
The canonical SMILES for 3-N-(6-chloro-7H-purin-2-yl)benzene-1,3-diamine is Nc1cccc(Nc2nc(Cl)c3[nH]cnc3n2)c1.
What is the InChIKey of 3-N-(6-chloro-7H-purin-2-yl)benzene-1,3-diamine?
The InChIKey is CLZMMJJVSLYTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN6/c12-9-8-10(15-5-14-8)18-11(17-9)16-7-3-1-2-6(13)4-7/h1-5H,13H2,(H2,14,15,16,17,18).
What are the key properties of 3-N-(6-chloro-7H-purin-2-yl)benzene-1,3-diamine?
3-N-(6-chloro-7H-purin-2-yl)benzene-1,3-diamine has a molecular weight of 260.69 g/mol, XLogP of 2.33, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(6-chloro-7H-purin-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 87707609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).