2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-7H-purin-6-amine

C10H11ClN8 — CID 104697689

IUPAC2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-7H-purin-6-amine
SMILESCn1cnnc1CCNc1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C10H11ClN8/c1-19-5-15-18-6(19)2-3-12-8-7-9(14-4-13-7)17-10(11)16-8/h4-5H,2-3H2,1H3,(H2,12,13,14,16,17)
InChIKeyDMHIYGZIRUITSJ-UHFFFAOYSA-N
MW278.71 g/mol
LogP0.79
Rot. Bonds4

About 2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-7H-purin-6-amine

2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-7H-purin-6-amine (PubChem CID 104697689) has the molecular formula C10H11ClN8 and a molecular weight of 278.71 g/mol. Its IUPAC name is 2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-7H-purin-6-amine.

Molecular Properties

Compound Name2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-7H-purin-6-amine
PubChem CID104697689
Molecular FormulaC10H11ClN8
Molecular Weight278.71 g/mol
Exact Mass278.08
IUPAC Name2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-7H-purin-6-amine
SMILESCn1cnnc1CCNc1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C10H11ClN8/c1-19-5-15-18-6(19)2-3-12-8-7-9(14-4-13-7)17-10(11)16-8/h4-5H,2-3H2,1H3,(H2,12,13,14,16,17)
InChIKeyDMHIYGZIRUITSJ-UHFFFAOYSA-N
XLogP0.79
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.71
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-N-propyl-7H-purin-6-amine
CID 22149709
2-chloro-N-[2-(4-fluorophenyl)ethyl]-7H-purin-6-amine
CID 104697462
N-(2-chloro-7H-purin-6-yl)-N',N'-dimethylpropane-1,3-diamine
CID 104697478
2-chloro-N-(2-ethoxyethyl)-7H-purin-6-amine
CID 104697509
2-chloro-N-(5-methylhexyl)-7H-purin-6-amine
CID 113442702
5-chloro-2-methoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidin-4-amine
CID 80758192
2-chloro-6-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
CID 103321679
3-[(2-chloro-7H-purin-6-yl)amino]-N-methylpropanamide
CID 104697631
3-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyridin-2-amine
CID 63330325
5-[(2-chloro-7H-purin-6-yl)amino]-2-methylpentan-1-ol
CID 114152174
N-(3-butoxypropyl)-2-chloro-7H-purin-6-amine
CID 113481188
2-N-methyl-6-N-[2-(1-methylimidazol-2-yl)ethyl]-7H-purine-2,6-diamine
CID 114784865

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-7H-purin-6-amine?
The IUPAC name of 2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-7H-purin-6-amine (CID 104697689) is 2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-7H-purin-6-amine.
What is the SMILES notation for 2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-7H-purin-6-amine?
The canonical SMILES for 2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-7H-purin-6-amine is Cn1cnnc1CCNc1nc(Cl)nc2nc[nH]c12.
What is the InChIKey of 2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-7H-purin-6-amine?
The InChIKey is DMHIYGZIRUITSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN8/c1-19-5-15-18-6(19)2-3-12-8-7-9(14-4-13-7)17-10(11)16-8/h4-5H,2-3H2,1H3,(H2,12,13,14,16,17).
What are the key properties of 2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-7H-purin-6-amine?
2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-7H-purin-6-amine has a molecular weight of 278.71 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-7H-purin-6-amine is sourced from PubChem (CID 104697689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).