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

C13H15BrN6S — CID 114785336

IUPAC6-N-[(5-bromothiophen-2-yl)methyl]-2-N-propyl-7H-purine-2,6-diamine
SMILESCCCNc1nc(NCc2ccc(Br)s2)c2[nH]cnc2n1
InChIInChI=1S/C13H15BrN6S/c1-2-5-15-13-19-11(10-12(20-13)18-7-17-10)16-6-8-3-4-9(14)21-8/h3-4,7H,2,5-6H2,1H3,(H3,15,16,17,18,19,20)
InChIKeyBQMJCPSOYXCEDJ-UHFFFAOYSA-N
MW367.28 g/mol
LogP3.61
Rot. Bonds6

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

6-N-[(5-bromothiophen-2-yl)methyl]-2-N-propyl-7H-purine-2,6-diamine (PubChem CID 114785336) has the molecular formula C13H15BrN6S and a molecular weight of 367.28 g/mol. Its IUPAC name is 6-N-[(5-bromothiophen-2-yl)methyl]-2-N-propyl-7H-purine-2,6-diamine.

Molecular Properties

Compound Name6-N-[(5-bromothiophen-2-yl)methyl]-2-N-propyl-7H-purine-2,6-diamine
PubChem CID114785336
Molecular FormulaC13H15BrN6S
Molecular Weight367.28 g/mol
Exact Mass366.03
IUPAC Name6-N-[(5-bromothiophen-2-yl)methyl]-2-N-propyl-7H-purine-2,6-diamine
SMILESCCCNc1nc(NCc2ccc(Br)s2)c2[nH]cnc2n1
InChIInChI=1S/C13H15BrN6S/c1-2-5-15-13-19-11(10-12(20-13)18-7-17-10)16-6-8-3-4-9(14)21-8/h3-4,7H,2,5-6H2,1H3,(H3,15,16,17,18,19,20)
InChIKeyBQMJCPSOYXCEDJ-UHFFFAOYSA-N
XLogP3.61
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-N,6-N-dipropyl-7H-purine-2,6-diamine
CID 114783634
6-N-[2-(5-bromothiophen-2-yl)ethyl]-2-N-methyl-7H-purine-2,6-diamine
CID 106042781
5-bromo-4-N-[(5-bromothiophen-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine
CID 80837168
6-N-(2,2-dimethylpropyl)-2-N-propyl-7H-purine-2,6-diamine
CID 114784070
6-N-(2-methylbutan-2-yl)-2-N-propyl-7H-purine-2,6-diamine
CID 114783401
6-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-N-propyl-7H-purine-2,6-diamine
CID 106411749
2-N-[(5-bromothiophen-2-yl)methyl]-6-chloro-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 80836555
6-N-(2-methoxyethyl)-2-N-propyl-7H-purine-2,6-diamine
CID 114783641
2-methyl-2-[[2-(propylamino)-7H-purin-6-yl]amino]propane-1,3-diol
CID 114785802
1-[[2-(propylamino)-7H-purin-6-yl]amino]propan-2-ol
CID 114783868
2-N-propyl-6-N-(thian-4-ylmethyl)-7H-purine-2,6-diamine
CID 114786418
6-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-N-propyl-7H-purine-2,6-diamine
CID 114785089

Frequently Asked Questions

What is the IUPAC name of 6-N-[(5-bromothiophen-2-yl)methyl]-2-N-propyl-7H-purine-2,6-diamine?
The IUPAC name of 6-N-[(5-bromothiophen-2-yl)methyl]-2-N-propyl-7H-purine-2,6-diamine (CID 114785336) is 6-N-[(5-bromothiophen-2-yl)methyl]-2-N-propyl-7H-purine-2,6-diamine.
What is the SMILES notation for 6-N-[(5-bromothiophen-2-yl)methyl]-2-N-propyl-7H-purine-2,6-diamine?
The canonical SMILES for 6-N-[(5-bromothiophen-2-yl)methyl]-2-N-propyl-7H-purine-2,6-diamine is CCCNc1nc(NCc2ccc(Br)s2)c2[nH]cnc2n1.
What is the InChIKey of 6-N-[(5-bromothiophen-2-yl)methyl]-2-N-propyl-7H-purine-2,6-diamine?
The InChIKey is BQMJCPSOYXCEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN6S/c1-2-5-15-13-19-11(10-12(20-13)18-7-17-10)16-6-8-3-4-9(14)21-8/h3-4,7H,2,5-6H2,1H3,(H3,15,16,17,18,19,20).
What are the key properties of 6-N-[(5-bromothiophen-2-yl)methyl]-2-N-propyl-7H-purine-2,6-diamine?
6-N-[(5-bromothiophen-2-yl)methyl]-2-N-propyl-7H-purine-2,6-diamine has a molecular weight of 367.28 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(5-bromothiophen-2-yl)methyl]-2-N-propyl-7H-purine-2,6-diamine is sourced from PubChem (CID 114785336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).