N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-7H-purin-6-amine

C13H10BrN5O2 — CID 47078601

IUPACN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-7H-purin-6-amine
SMILESBrc1cc(CNc2ncnc3nc[nH]c23)cc2c1OCO2
InChIInChI=1S/C13H10BrN5O2/c14-8-1-7(2-9-11(8)21-6-20-9)3-15-12-10-13(17-4-16-10)19-5-18-12/h1-2,4-5H,3,6H2,(H2,15,16,17,18,19)
InChIKeyHHLCSTMVBKOYNO-UHFFFAOYSA-N
MW348.16 g/mol
LogP2.46
Rot. Bonds3

About N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-7H-purin-6-amine

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-7H-purin-6-amine (PubChem CID 47078601) has the molecular formula C13H10BrN5O2 and a molecular weight of 348.16 g/mol. Its IUPAC name is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-7H-purin-6-amine
PubChem CID47078601
Molecular FormulaC13H10BrN5O2
Molecular Weight348.16 g/mol
Exact Mass347.00
IUPAC NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-7H-purin-6-amine
SMILESBrc1cc(CNc2ncnc3nc[nH]c23)cc2c1OCO2
InChIInChI=1S/C13H10BrN5O2/c14-8-1-7(2-9-11(8)21-6-20-9)3-15-12-10-13(17-4-16-10)19-5-18-12/h1-2,4-5H,3,6H2,(H2,15,16,17,18,19)
InChIKeyHHLCSTMVBKOYNO-UHFFFAOYSA-N
XLogP2.46
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.16
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,5-dibromo-4-methoxyphenyl)methyl]-7H-purin-6-amine
CID 10223442
N-[(3,5-dimethylphenyl)methyl]-7H-purin-6-amine
CID 58205175
3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pyrazine-2-carbonitrile
CID 133284268
N-[(4-bromothiophen-2-yl)methyl]-7H-purin-6-amine
CID 47282308
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-7H-purin-6-amine
CID 133385463
N-[(3-methylsulfanylphenyl)methyl]-7H-purin-6-amine
CID 39840813
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1H-indazol-7-amine
CID 43730935
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-3-amine
CID 54921374
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110918803
N-[(4-propan-2-ylphenyl)methyl]-7H-purin-6-amine
CID 61397737
N-[(6-methyl-3-pyridinyl)methyl]-7H-purin-6-amine
CID 60965843
N-[[4-(difluoromethyl)phenyl]methyl]-7H-purin-6-amine
CID 133474798

Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-7H-purin-6-amine?
The IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-7H-purin-6-amine (CID 47078601) is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-7H-purin-6-amine.
What is the SMILES notation for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-7H-purin-6-amine?
The canonical SMILES for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-7H-purin-6-amine is Brc1cc(CNc2ncnc3nc[nH]c23)cc2c1OCO2.
What is the InChIKey of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-7H-purin-6-amine?
The InChIKey is HHLCSTMVBKOYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN5O2/c14-8-1-7(2-9-11(8)21-6-20-9)3-15-12-10-13(17-4-16-10)19-5-18-12/h1-2,4-5H,3,6H2,(H2,15,16,17,18,19).
What are the key properties of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-7H-purin-6-amine?
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-7H-purin-6-amine has a molecular weight of 348.16 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-7H-purin-6-amine is sourced from PubChem (CID 47078601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).