N-(4-bromo-3-iodophenyl)-2-chloro-7H-purin-6-amine

C11H6BrClIN5 — CID 114261164

IUPACN-(4-bromo-3-iodophenyl)-2-chloro-7H-purin-6-amine
SMILESClc1nc(Nc2ccc(Br)c(I)c2)c2[nH]cnc2n1
InChIInChI=1S/C11H6BrClIN5/c12-6-2-1-5(3-7(6)14)17-10-8-9(16-4-15-8)18-11(13)19-10/h1-4H,(H2,15,16,17,18,19)
InChIKeyXDEMABYJKVFSEZ-UHFFFAOYSA-N
MW450.47 g/mol
LogP4.12
Rot. Bonds2

About N-(4-bromo-3-iodophenyl)-2-chloro-7H-purin-6-amine

N-(4-bromo-3-iodophenyl)-2-chloro-7H-purin-6-amine (PubChem CID 114261164) has the molecular formula C11H6BrClIN5 and a molecular weight of 450.47 g/mol. Its IUPAC name is N-(4-bromo-3-iodophenyl)-2-chloro-7H-purin-6-amine.

Molecular Properties

Compound NameN-(4-bromo-3-iodophenyl)-2-chloro-7H-purin-6-amine
PubChem CID114261164
Molecular FormulaC11H6BrClIN5
Molecular Weight450.47 g/mol
Exact Mass448.85
IUPAC NameN-(4-bromo-3-iodophenyl)-2-chloro-7H-purin-6-amine
SMILESClc1nc(Nc2ccc(Br)c(I)c2)c2[nH]cnc2n1
InChIInChI=1S/C11H6BrClIN5/c12-6-2-1-5(3-7(6)14)17-10-8-9(16-4-15-8)18-11(13)19-10/h1-4H,(H2,15,16,17,18,19)
InChIKeyXDEMABYJKVFSEZ-UHFFFAOYSA-N
XLogP4.12
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(3-chloro-4-fluorophenyl)-7H-purin-6-amine
CID 113442631
N-(2-bromophenyl)-2-chloro-7H-purin-6-amine
CID 25168953
4-[(2-chloro-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile
CID 107792395
2-chloro-N-pyridin-4-yl-7H-purin-6-amine
CID 155102926
2-chloro-N-(4-chloro-3-methoxyphenyl)-7H-purin-6-amine
CID 107622624
2-chloro-N-[4-(trifluoromethyl)phenyl]-7H-purin-6-amine
CID 104787085
3-bromo-4-[(2-chloro-7H-purin-6-yl)amino]benzonitrile
CID 107792464
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-chloro-N-(4-propylphenyl)-7H-purin-6-amine
CID 104787158
2-chloro-N-(2,4,6-trifluorophenyl)-7H-purin-6-amine
CID 104787396
6-N-(3-bromo-4-methylphenyl)-7H-purine-2,6-diamine
CID 114785187

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-iodophenyl)-2-chloro-7H-purin-6-amine?
The IUPAC name of N-(4-bromo-3-iodophenyl)-2-chloro-7H-purin-6-amine (CID 114261164) is N-(4-bromo-3-iodophenyl)-2-chloro-7H-purin-6-amine.
What is the SMILES notation for N-(4-bromo-3-iodophenyl)-2-chloro-7H-purin-6-amine?
The canonical SMILES for N-(4-bromo-3-iodophenyl)-2-chloro-7H-purin-6-amine is Clc1nc(Nc2ccc(Br)c(I)c2)c2[nH]cnc2n1.
What is the InChIKey of N-(4-bromo-3-iodophenyl)-2-chloro-7H-purin-6-amine?
The InChIKey is XDEMABYJKVFSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrClIN5/c12-6-2-1-5(3-7(6)14)17-10-8-9(16-4-15-8)18-11(13)19-10/h1-4H,(H2,15,16,17,18,19).
What are the key properties of N-(4-bromo-3-iodophenyl)-2-chloro-7H-purin-6-amine?
N-(4-bromo-3-iodophenyl)-2-chloro-7H-purin-6-amine has a molecular weight of 450.47 g/mol, XLogP of 4.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-iodophenyl)-2-chloro-7H-purin-6-amine is sourced from PubChem (CID 114261164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).