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

C11H11F3N8 — CID 162673641

IUPAC2-N-(2-methylpyrazol-3-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine
SMILESCn1nccc1Nc1nc(NCC(F)(F)F)c2[nH]cnc2n1
InChIInChI=1S/C11H11F3N8/c1-22-6(2-3-18-22)19-10-20-8(15-4-11(12,13)14)7-9(21-10)17-5-16-7/h2-3,5H,4H2,1H3,(H3,15,16,17,19,20,21)
InChIKeyXZAWWNKTXXIZHI-UHFFFAOYSA-N
MW312.26 g/mol
LogP1.80
Rot. Bonds4

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

2-N-(2-methylpyrazol-3-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine (PubChem CID 162673641) has the molecular formula C11H11F3N8 and a molecular weight of 312.26 g/mol. Its IUPAC name is 2-N-(2-methylpyrazol-3-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(2-methylpyrazol-3-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine
PubChem CID162673641
Molecular FormulaC11H11F3N8
Molecular Weight312.26 g/mol
Exact Mass312.11
IUPAC Name2-N-(2-methylpyrazol-3-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine
SMILESCn1nccc1Nc1nc(NCC(F)(F)F)c2[nH]cnc2n1
InChIInChI=1S/C11H11F3N8/c1-22-6(2-3-18-22)19-10-20-8(15-4-11(12,13)14)7-9(21-10)17-5-16-7/h2-3,5H,4H2,1H3,(H3,15,16,17,19,20,21)
InChIKeyXZAWWNKTXXIZHI-UHFFFAOYSA-N
XLogP1.80
TPSA96.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methylpyrazol-3-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine?
The IUPAC name of 2-N-(2-methylpyrazol-3-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine (CID 162673641) is 2-N-(2-methylpyrazol-3-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine.
What is the SMILES notation for 2-N-(2-methylpyrazol-3-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine?
The canonical SMILES for 2-N-(2-methylpyrazol-3-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine is Cn1nccc1Nc1nc(NCC(F)(F)F)c2[nH]cnc2n1.
What is the InChIKey of 2-N-(2-methylpyrazol-3-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine?
The InChIKey is XZAWWNKTXXIZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N8/c1-22-6(2-3-18-22)19-10-20-8(15-4-11(12,13)14)7-9(21-10)17-5-16-7/h2-3,5H,4H2,1H3,(H3,15,16,17,19,20,21).
What are the key properties of 2-N-(2-methylpyrazol-3-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine?
2-N-(2-methylpyrazol-3-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine has a molecular weight of 312.26 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methylpyrazol-3-yl)-6-N-(2,2,2-trifluoroethyl)-7H-purine-2,6-diamine is sourced from PubChem (CID 162673641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).