2-N-(2-ethylpyrazol-3-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine

C12H13F3N8 — CID 162660801

IUPAC2-N-(2-ethylpyrazol-3-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine
SMILESCCn1nccc1Nc1nc(NCC(F)(F)F)c2[nH]cnc2n1
InChIInChI=1S/C12H13F3N8/c1-2-23-7(3-4-19-23)20-11-21-9(16-5-12(13,14)15)8-10(22-11)18-6-17-8/h3-4,6H,2,5H2,1H3,(H3,16,17,18,20,21,22)
InChIKeyXNIMRROCRQSIEP-UHFFFAOYSA-N
MW326.29 g/mol
LogP2.29
Rot. Bonds5

About 2-N-(2-ethylpyrazol-3-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine

2-N-(2-ethylpyrazol-3-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine (PubChem CID 162660801) has the molecular formula C12H13F3N8 and a molecular weight of 326.29 g/mol. Its IUPAC name is 2-N-(2-ethylpyrazol-3-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(2-ethylpyrazol-3-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine
PubChem CID162660801
Molecular FormulaC12H13F3N8
Molecular Weight326.29 g/mol
Exact Mass326.12
IUPAC Name2-N-(2-ethylpyrazol-3-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine
SMILESCCn1nccc1Nc1nc(NCC(F)(F)F)c2[nH]cnc2n1
InChIInChI=1S/C12H13F3N8/c1-2-23-7(3-4-19-23)20-11-21-9(16-5-12(13,14)15)8-10(22-11)18-6-17-8/h3-4,6H,2,5H2,1H3,(H3,16,17,18,20,21,22)
InChIKeyXNIMRROCRQSIEP-UHFFFAOYSA-N
XLogP2.29
TPSA96.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-ethylpyrazol-3-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine?
The IUPAC name of 2-N-(2-ethylpyrazol-3-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine (CID 162660801) is 2-N-(2-ethylpyrazol-3-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine.
What is the SMILES notation for 2-N-(2-ethylpyrazol-3-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine?
The canonical SMILES for 2-N-(2-ethylpyrazol-3-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine is CCn1nccc1Nc1nc(NCC(F)(F)F)c2[nH]cnc2n1.
What is the InChIKey of 2-N-(2-ethylpyrazol-3-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine?
The InChIKey is XNIMRROCRQSIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N8/c1-2-23-7(3-4-19-23)20-11-21-9(16-5-12(13,14)15)8-10(22-11)18-6-17-8/h3-4,6H,2,5H2,1H3,(H3,16,17,18,20,21,22).
What are the key properties of 2-N-(2-ethylpyrazol-3-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine?
2-N-(2-ethylpyrazol-3-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine has a molecular weight of 326.29 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-ethylpyrazol-3-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine is sourced from PubChem (CID 162660801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).