N-[9-ethyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]purin-6-yl]methanimine

C13H12F3N7 — CID 123350722

IUPACN-[9-ethyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]purin-6-yl]methanimine
SMILESC=Nc1ncnc2c1nc(-c1cnn(CC(F)(F)F)c1)n2CC
InChIInChI=1S/C13H12F3N7/c1-3-23-11(8-4-20-22(5-8)6-13(14,15)16)21-9-10(17-2)18-7-19-12(9)23/h4-5,7H,2-3,6H2,1H3
InChIKeyMPBXTQIWDPOBBR-UHFFFAOYSA-N
MW323.28 g/mol
LogP2.60
Rot. Bonds4

About N-[9-ethyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]purin-6-yl]methanimine

N-[9-ethyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]purin-6-yl]methanimine (PubChem CID 123350722) has the molecular formula C13H12F3N7 and a molecular weight of 323.28 g/mol. Its IUPAC name is N-[9-ethyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]purin-6-yl]methanimine.

Molecular Properties

Compound NameN-[9-ethyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]purin-6-yl]methanimine
PubChem CID123350722
Molecular FormulaC13H12F3N7
Molecular Weight323.28 g/mol
Exact Mass323.11
IUPAC NameN-[9-ethyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]purin-6-yl]methanimine
SMILESC=Nc1ncnc2c1nc(-c1cnn(CC(F)(F)F)c1)n2CC
InChIInChI=1S/C13H12F3N7/c1-3-23-11(8-4-20-22(5-8)6-13(14,15)16)21-9-10(17-2)18-7-19-12(9)23/h4-5,7H,2-3,6H2,1H3
InChIKeyMPBXTQIWDPOBBR-UHFFFAOYSA-N
XLogP2.60
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[9-ethyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]purin-6-yl]methanimine?
The IUPAC name of N-[9-ethyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]purin-6-yl]methanimine (CID 123350722) is N-[9-ethyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]purin-6-yl]methanimine.
What is the SMILES notation for N-[9-ethyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]purin-6-yl]methanimine?
The canonical SMILES for N-[9-ethyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]purin-6-yl]methanimine is C=Nc1ncnc2c1nc(-c1cnn(CC(F)(F)F)c1)n2CC.
What is the InChIKey of N-[9-ethyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]purin-6-yl]methanimine?
The InChIKey is MPBXTQIWDPOBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N7/c1-3-23-11(8-4-20-22(5-8)6-13(14,15)16)21-9-10(17-2)18-7-19-12(9)23/h4-5,7H,2-3,6H2,1H3.
What are the key properties of N-[9-ethyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]purin-6-yl]methanimine?
N-[9-ethyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]purin-6-yl]methanimine has a molecular weight of 323.28 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-ethyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]purin-6-yl]methanimine is sourced from PubChem (CID 123350722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).