6-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-7H-purine-2,6-diamine

C10H13N9 — CID 104623322

IUPAC6-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-7H-purine-2,6-diamine
SMILESCC(Nc1nc(N)nc2nc[nH]c12)c1nncn1C
InChIInChI=1S/C10H13N9/c1-5(9-18-14-4-19(9)2)15-8-6-7(13-3-12-6)16-10(11)17-8/h3-5H,1-2H3,(H4,11,12,13,15,16,17)
InChIKeyWQZHKTWPHZBZDQ-UHFFFAOYSA-N
MW259.28 g/mol
LogP0.24
Rot. Bonds3

About 6-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-7H-purine-2,6-diamine

6-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-7H-purine-2,6-diamine (PubChem CID 104623322) has the molecular formula C10H13N9 and a molecular weight of 259.28 g/mol. Its IUPAC name is 6-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-7H-purine-2,6-diamine.

Molecular Properties

Compound Name6-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-7H-purine-2,6-diamine
PubChem CID104623322
Molecular FormulaC10H13N9
Molecular Weight259.28 g/mol
Exact Mass259.13
IUPAC Name6-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-7H-purine-2,6-diamine
SMILESCC(Nc1nc(N)nc2nc[nH]c12)c1nncn1C
InChIInChI=1S/C10H13N9/c1-5(9-18-14-4-19(9)2)15-8-6-7(13-3-12-6)16-10(11)17-8/h3-5H,1-2H3,(H4,11,12,13,15,16,17)
InChIKeyWQZHKTWPHZBZDQ-UHFFFAOYSA-N
XLogP0.24
TPSA123.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

6-N-[1-(furan-2-yl)ethyl]-7H-purine-2,6-diamine
CID 104623197
6-N-(1-pyridin-2-ylethyl)-7H-purine-2,6-diamine
CID 115669349
6-N-[(3R)-2-methylpentan-3-yl]-7H-purine-2,6-diamine
CID 67950737
6-N-[(3S)-2-methylpentan-3-yl]-7H-purine-2,6-diamine
CID 67950738
5-bromo-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1H-pyrimidin-6-one
CID 136975262
6-N-[1-(5-chlorothiophen-2-yl)ethyl]-7H-purine-2,6-diamine
CID 104623268
6-N-tert-butyl-7H-purine-2,6-diamine
CID 114783406
2-[(2-amino-7H-purin-6-yl)amino]-N-hydroxypropanamide
CID 141417768
5-chloro-4-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-4,6-diamine
CID 113372633
6-N-(3,4-dimethylheptan-2-yl)-7H-purine-2,6-diamine
CID 123369608
2-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,5-diamine
CID 62118630
6-N-fluoro-7H-purine-2,6-diamine
CID 143836083

Frequently Asked Questions

What is the IUPAC name of 6-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-7H-purine-2,6-diamine?
The IUPAC name of 6-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-7H-purine-2,6-diamine (CID 104623322) is 6-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-7H-purine-2,6-diamine.
What is the SMILES notation for 6-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-7H-purine-2,6-diamine?
The canonical SMILES for 6-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-7H-purine-2,6-diamine is CC(Nc1nc(N)nc2nc[nH]c12)c1nncn1C.
What is the InChIKey of 6-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-7H-purine-2,6-diamine?
The InChIKey is WQZHKTWPHZBZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N9/c1-5(9-18-14-4-19(9)2)15-8-6-7(13-3-12-6)16-10(11)17-8/h3-5H,1-2H3,(H4,11,12,13,15,16,17).
What are the key properties of 6-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-7H-purine-2,6-diamine?
6-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-7H-purine-2,6-diamine has a molecular weight of 259.28 g/mol, XLogP of 0.24, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-7H-purine-2,6-diamine is sourced from PubChem (CID 104623322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).