6-N-[2-(5-bromothiophen-2-yl)ethyl]-2-N-methyl-7H-purine-2,6-diamine

C12H13BrN6S — CID 106042781

IUPAC6-N-[2-(5-bromothiophen-2-yl)ethyl]-2-N-methyl-7H-purine-2,6-diamine
SMILESCNc1nc(NCCc2ccc(Br)s2)c2[nH]cnc2n1
InChIInChI=1S/C12H13BrN6S/c1-14-12-18-10(9-11(19-12)17-6-16-9)15-5-4-7-2-3-8(13)20-7/h2-3,6H,4-5H2,1H3,(H3,14,15,16,17,18,19)
InChIKeyLPJHXCORTJCZHE-UHFFFAOYSA-N
MW353.25 g/mol
LogP2.87
Rot. Bonds5

About 6-N-[2-(5-bromothiophen-2-yl)ethyl]-2-N-methyl-7H-purine-2,6-diamine

6-N-[2-(5-bromothiophen-2-yl)ethyl]-2-N-methyl-7H-purine-2,6-diamine (PubChem CID 106042781) has the molecular formula C12H13BrN6S and a molecular weight of 353.25 g/mol. Its IUPAC name is 6-N-[2-(5-bromothiophen-2-yl)ethyl]-2-N-methyl-7H-purine-2,6-diamine.

Molecular Properties

Compound Name6-N-[2-(5-bromothiophen-2-yl)ethyl]-2-N-methyl-7H-purine-2,6-diamine
PubChem CID106042781
Molecular FormulaC12H13BrN6S
Molecular Weight353.25 g/mol
Exact Mass352.01
IUPAC Name6-N-[2-(5-bromothiophen-2-yl)ethyl]-2-N-methyl-7H-purine-2,6-diamine
SMILESCNc1nc(NCCc2ccc(Br)s2)c2[nH]cnc2n1
InChIInChI=1S/C12H13BrN6S/c1-14-12-18-10(9-11(19-12)17-6-16-9)15-5-4-7-2-3-8(13)20-7/h2-3,6H,4-5H2,1H3,(H3,14,15,16,17,18,19)
InChIKeyLPJHXCORTJCZHE-UHFFFAOYSA-N
XLogP2.87
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-N-[(5-bromothiophen-2-yl)methyl]-2-N-propyl-7H-purine-2,6-diamine
CID 114785336
2-N-methyl-6-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-7H-purine-2,6-diamine
CID 106411991
2-N-methyl-6-N-[2-(1-methylimidazol-2-yl)ethyl]-7H-purine-2,6-diamine
CID 114784865
N-methyl-2-[[2-(methylamino)-7H-purin-6-yl]amino]ethanesulfonamide
CID 106343102
6-N-[2-(5-chlorothiophen-2-yl)ethyl]-7H-purine-2,6-diamine
CID 104623341
2-N-methyl-6-N-(3-methylsulfinylpropyl)-7H-purine-2,6-diamine
CID 114786408
2-N-methyl-6-N-[(2-methyloxolan-2-yl)methyl]-7H-purine-2,6-diamine
CID 114785663
5-bromo-4-N-[2-(5-bromothiophen-2-yl)ethyl]-6-N-methylpyrimidine-4,6-diamine
CID 106043160
2-methyl-3-[[2-(methylamino)-7H-purin-6-yl]amino]propan-1-ol
CID 114785428
6-N-(2,6-dibromophenyl)-2-N-methyl-7H-purine-2,6-diamine
CID 107604396
2-N,6-N-dipropyl-7H-purine-2,6-diamine
CID 114783634
2-N-methyl-6-N-[(3-methylthiophen-2-yl)methyl]-7H-purine-2,6-diamine
CID 114785676

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-(5-bromothiophen-2-yl)ethyl]-2-N-methyl-7H-purine-2,6-diamine?
The IUPAC name of 6-N-[2-(5-bromothiophen-2-yl)ethyl]-2-N-methyl-7H-purine-2,6-diamine (CID 106042781) is 6-N-[2-(5-bromothiophen-2-yl)ethyl]-2-N-methyl-7H-purine-2,6-diamine.
What is the SMILES notation for 6-N-[2-(5-bromothiophen-2-yl)ethyl]-2-N-methyl-7H-purine-2,6-diamine?
The canonical SMILES for 6-N-[2-(5-bromothiophen-2-yl)ethyl]-2-N-methyl-7H-purine-2,6-diamine is CNc1nc(NCCc2ccc(Br)s2)c2[nH]cnc2n1.
What is the InChIKey of 6-N-[2-(5-bromothiophen-2-yl)ethyl]-2-N-methyl-7H-purine-2,6-diamine?
The InChIKey is LPJHXCORTJCZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN6S/c1-14-12-18-10(9-11(19-12)17-6-16-9)15-5-4-7-2-3-8(13)20-7/h2-3,6H,4-5H2,1H3,(H3,14,15,16,17,18,19).
What are the key properties of 6-N-[2-(5-bromothiophen-2-yl)ethyl]-2-N-methyl-7H-purine-2,6-diamine?
6-N-[2-(5-bromothiophen-2-yl)ethyl]-2-N-methyl-7H-purine-2,6-diamine has a molecular weight of 353.25 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-(5-bromothiophen-2-yl)ethyl]-2-N-methyl-7H-purine-2,6-diamine is sourced from PubChem (CID 106042781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).