9-[(4-bromo-2-fluorophenyl)methyl]-6-chloropurine-2,8-diamine

C12H9BrClFN6 — CID 162767120

IUPAC9-[(4-bromo-2-fluorophenyl)methyl]-6-chloropurine-2,8-diamine
SMILESNc1nc(Cl)c2nc(N)n(Cc3ccc(Br)cc3F)c2n1
InChIInChI=1S/C12H9BrClFN6/c13-6-2-1-5(7(15)3-6)4-21-10-8(18-12(21)17)9(14)19-11(16)20-10/h1-3H,4H2,(H2,17,18)(H2,16,19,20)
InChIKeyWYIGGXPFUUJVBY-UHFFFAOYSA-N
MW371.60 g/mol
LogP2.59
Rot. Bonds2

About 9-[(4-bromo-2-fluorophenyl)methyl]-6-chloropurine-2,8-diamine

9-[(4-bromo-2-fluorophenyl)methyl]-6-chloropurine-2,8-diamine (PubChem CID 162767120) has the molecular formula C12H9BrClFN6 and a molecular weight of 371.60 g/mol. Its IUPAC name is 9-[(4-bromo-2-fluorophenyl)methyl]-6-chloropurine-2,8-diamine.

Molecular Properties

Compound Name9-[(4-bromo-2-fluorophenyl)methyl]-6-chloropurine-2,8-diamine
PubChem CID162767120
Molecular FormulaC12H9BrClFN6
Molecular Weight371.60 g/mol
Exact Mass369.97
IUPAC Name9-[(4-bromo-2-fluorophenyl)methyl]-6-chloropurine-2,8-diamine
SMILESNc1nc(Cl)c2nc(N)n(Cc3ccc(Br)cc3F)c2n1
InChIInChI=1S/C12H9BrClFN6/c13-6-2-1-5(7(15)3-6)4-21-10-8(18-12(21)17)9(14)19-11(16)20-10/h1-3H,4H2,(H2,17,18)(H2,16,19,20)
InChIKeyWYIGGXPFUUJVBY-UHFFFAOYSA-N
XLogP2.59
TPSA95.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.60
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Arprinocid
CID 41574
9-(Phenylmethyl)-9H-purin-6-amine
CID 20262
9-[(4-bromo-3,5-dimethylpyridin-2-yl)methyl]-6-chloro-9H-purin-2-amine
CID 16736532
2-Azanyl-9-[(4-bromanyl-2-fluoranyl-phenyl)methyl]-6-chloranyl-purin-8-ol
CID 155920144
9-Benzyl-8-bromoadenine
CID 9904551
9-(2-fluorobenzyl)-6-(methylamino)-9H-purine
CID 127779
9-benzyl-6-chloro-9H-purine
CID 230631
6-{[(4-bromophenyl)methyl]amino}-9-butyl-9H-purine-2-carbonitrile
CID 24776567
6-{[(4-bromophenyl)methyl]amino}-9-(3-phenylpropyl)-9H-purine-2-carbonitrile
CID 24776568
8-(3-Fluorophenyl)-9-methylpurin-6-amine
CID 10633978
8-Bromo-9-phenylethyl-9H-adenine
CID 12016636
N2-(4-amino-cyclohexyl)-N6-(4-bromo-benzyl)-9-cyclopentyl-9H-purine-2,6-diamine
CID 73349045

Frequently Asked Questions

What is the IUPAC name of 9-[(4-bromo-2-fluorophenyl)methyl]-6-chloropurine-2,8-diamine?
The IUPAC name of 9-[(4-bromo-2-fluorophenyl)methyl]-6-chloropurine-2,8-diamine (CID 162767120) is 9-[(4-bromo-2-fluorophenyl)methyl]-6-chloropurine-2,8-diamine.
What is the SMILES notation for 9-[(4-bromo-2-fluorophenyl)methyl]-6-chloropurine-2,8-diamine?
The canonical SMILES for 9-[(4-bromo-2-fluorophenyl)methyl]-6-chloropurine-2,8-diamine is Nc1nc(Cl)c2nc(N)n(Cc3ccc(Br)cc3F)c2n1.
What is the InChIKey of 9-[(4-bromo-2-fluorophenyl)methyl]-6-chloropurine-2,8-diamine?
The InChIKey is WYIGGXPFUUJVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClFN6/c13-6-2-1-5(7(15)3-6)4-21-10-8(18-12(21)17)9(14)19-11(16)20-10/h1-3H,4H2,(H2,17,18)(H2,16,19,20).
What are the key properties of 9-[(4-bromo-2-fluorophenyl)methyl]-6-chloropurine-2,8-diamine?
9-[(4-bromo-2-fluorophenyl)methyl]-6-chloropurine-2,8-diamine has a molecular weight of 371.60 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-bromo-2-fluorophenyl)methyl]-6-chloropurine-2,8-diamine is sourced from PubChem (CID 162767120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).