6-N-(2-methoxyethyl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine

C16H17F3N6O — CID 155517706

IUPAC6-N-(2-methoxyethyl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine
SMILESCOCCNc1nc(NCc2cccc(C(F)(F)F)c2)nc2nc[nH]c12
InChIInChI=1S/C16H17F3N6O/c1-26-6-5-20-13-12-14(23-9-22-12)25-15(24-13)21-8-10-3-2-4-11(7-10)16(17,18)19/h2-4,7,9H,5-6,8H2,1H3,(H3,20,21,22,23,24,25)
InChIKeyXQARGJAPYGWPPS-UHFFFAOYSA-N
MW366.35 g/mol
LogP3.04
Rot. Bonds7

About 6-N-(2-methoxyethyl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine

6-N-(2-methoxyethyl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine (PubChem CID 155517706) has the molecular formula C16H17F3N6O and a molecular weight of 366.35 g/mol. Its IUPAC name is 6-N-(2-methoxyethyl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine.

Molecular Properties

Compound Name6-N-(2-methoxyethyl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine
PubChem CID155517706
Molecular FormulaC16H17F3N6O
Molecular Weight366.35 g/mol
Exact Mass366.14
IUPAC Name6-N-(2-methoxyethyl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine
SMILESCOCCNc1nc(NCc2cccc(C(F)(F)F)c2)nc2nc[nH]c12
InChIInChI=1S/C16H17F3N6O/c1-26-6-5-20-13-12-14(23-9-22-12)25-15(24-13)21-8-10-3-2-4-11(7-10)16(17,18)19/h2-4,7,9H,5-6,8H2,1H3,(H3,20,21,22,23,24,25)
InChIKeyXQARGJAPYGWPPS-UHFFFAOYSA-N
XLogP3.04
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-N-(2-phenylethyl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine
CID 155555496
2-(6-methoxy-3-pyridinyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine
CID 117084170
2-N-(1-methylbenzimidazol-2-yl)-6-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine
CID 117086804
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine
CID 117084695
1-[3-[6-[[3-(trifluoromethyl)phenyl]methylamino]-7H-purin-2-yl]phenyl]ethanone
CID 117082638
6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-7H-purine-2,6-diamine
CID 118426241
2-N-ethyl-6-N-(3-methoxypropyl)-7H-purine-2,6-diamine
CID 114783752
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-phenoxyethyl)-7H-purine-2,6-diamine
CID 117079140
2-N,6-N-dipropyl-7H-purine-2,6-diamine
CID 114783634
3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 28673176
3-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-purin-6-yl]amino]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 122490561
2-N-ethyl-6-N-[2-(4-methoxyphenyl)ethyl]-7H-purine-2,6-diamine
CID 117085395

Frequently Asked Questions

What is the IUPAC name of 6-N-(2-methoxyethyl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine?
The IUPAC name of 6-N-(2-methoxyethyl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine (CID 155517706) is 6-N-(2-methoxyethyl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine.
What is the SMILES notation for 6-N-(2-methoxyethyl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine?
The canonical SMILES for 6-N-(2-methoxyethyl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine is COCCNc1nc(NCc2cccc(C(F)(F)F)c2)nc2nc[nH]c12.
What is the InChIKey of 6-N-(2-methoxyethyl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine?
The InChIKey is XQARGJAPYGWPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N6O/c1-26-6-5-20-13-12-14(23-9-22-12)25-15(24-13)21-8-10-3-2-4-11(7-10)16(17,18)19/h2-4,7,9H,5-6,8H2,1H3,(H3,20,21,22,23,24,25).
What are the key properties of 6-N-(2-methoxyethyl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine?
6-N-(2-methoxyethyl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine has a molecular weight of 366.35 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2-methoxyethyl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purine-2,6-diamine is sourced from PubChem (CID 155517706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).