N-[(3,5-dibromo-4-methoxyphenyl)methyl]-7H-purin-6-amine

C13H11Br2N5O — CID 10223442

IUPACN-[(3,5-dibromo-4-methoxyphenyl)methyl]-7H-purin-6-amine
SMILESCOc1c(Br)cc(CNc2ncnc3nc[nH]c23)cc1Br
InChIInChI=1S/C13H11Br2N5O/c1-21-11-8(14)2-7(3-9(11)15)4-16-12-10-13(18-5-17-10)20-6-19-12/h2-3,5-6H,4H2,1H3,(H2,16,17,18,19,20)
InChIKeyOVLYKYQZUJVBNO-UHFFFAOYSA-N
MW413.07 g/mol
LogP3.50
Rot. Bonds4

About N-[(3,5-dibromo-4-methoxyphenyl)methyl]-7H-purin-6-amine

N-[(3,5-dibromo-4-methoxyphenyl)methyl]-7H-purin-6-amine (PubChem CID 10223442) has the molecular formula C13H11Br2N5O and a molecular weight of 413.07 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-methoxyphenyl)methyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-methoxyphenyl)methyl]-7H-purin-6-amine
PubChem CID10223442
Molecular FormulaC13H11Br2N5O
Molecular Weight413.07 g/mol
Exact Mass410.93
IUPAC NameN-[(3,5-dibromo-4-methoxyphenyl)methyl]-7H-purin-6-amine
SMILESCOc1c(Br)cc(CNc2ncnc3nc[nH]c23)cc1Br
InChIInChI=1S/C13H11Br2N5O/c1-21-11-8(14)2-7(3-9(11)15)4-16-12-10-13(18-5-17-10)20-6-19-12/h2-3,5-6H,4H2,1H3,(H2,16,17,18,19,20)
InChIKeyOVLYKYQZUJVBNO-UHFFFAOYSA-N
XLogP3.50
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.07
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-7H-purin-6-amine
CID 11529329
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-7H-purin-6-amine
CID 47078601
2,3,5-trimethoxy-6-[(7H-purin-6-ylamino)methyl]phenol
CID 90450176
4,5-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol
CID 123991801
N-[(6-methyl-3-pyridinyl)methyl]-7H-purin-6-amine
CID 60965843
N-[(4-bromothiophen-2-yl)methyl]-7H-purin-6-amine
CID 47282308
N-[(4-propan-2-ylphenyl)methyl]-7H-purin-6-amine
CID 61397737
N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-7H-purin-6-amine
CID 94432722
N-[(3-methylsulfanylphenyl)methyl]-7H-purin-6-amine
CID 39840813
[3,5-dihydroxy-4-[(7H-purin-6-ylamino)methyl]phenyl] hypobromite
CID 69240765
3,6-dimethoxy-2-[(7H-purin-6-ylamino)methyl]phenol
CID 123171522
N-(2,2-dimethoxypropyl)-7H-purin-6-amine
CID 139625079

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-7H-purin-6-amine?
The IUPAC name of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-7H-purin-6-amine (CID 10223442) is N-[(3,5-dibromo-4-methoxyphenyl)methyl]-7H-purin-6-amine.
What is the SMILES notation for N-[(3,5-dibromo-4-methoxyphenyl)methyl]-7H-purin-6-amine?
The canonical SMILES for N-[(3,5-dibromo-4-methoxyphenyl)methyl]-7H-purin-6-amine is COc1c(Br)cc(CNc2ncnc3nc[nH]c23)cc1Br.
What is the InChIKey of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-7H-purin-6-amine?
The InChIKey is OVLYKYQZUJVBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2N5O/c1-21-11-8(14)2-7(3-9(11)15)4-16-12-10-13(18-5-17-10)20-6-19-12/h2-3,5-6H,4H2,1H3,(H2,16,17,18,19,20).
What are the key properties of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-7H-purin-6-amine?
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-7H-purin-6-amine has a molecular weight of 413.07 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-methoxyphenyl)methyl]-7H-purin-6-amine is sourced from PubChem (CID 10223442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).