N'-methyl-6-(4,4,4-trifluorobutyl)-1H-pyrazolo[3,4-d]pyrimidine-4-carboximidamide

C11H13F3N6 — CID 118142284

IUPACN'-methyl-6-(4,4,4-trifluorobutyl)-1H-pyrazolo[3,4-d]pyrimidine-4-carboximidamide
SMILESC/N=C(\N)c1nc(CCCC(F)(F)F)nc2[nH]ncc12
InChIInChI=1S/C11H13F3N6/c1-16-9(15)8-6-5-17-20-10(6)19-7(18-8)3-2-4-11(12,13)14/h5H,2-4H2,1H3,(H2,15,16)(H,17,18,19,20)
InChIKeyOECBVBSXUACFOW-UHFFFAOYSA-N
MW286.26 g/mol
LogP1.57
Rot. Bonds4

About N'-methyl-6-(4,4,4-trifluorobutyl)-1H-pyrazolo[3,4-d]pyrimidine-4-carboximidamide

N'-methyl-6-(4,4,4-trifluorobutyl)-1H-pyrazolo[3,4-d]pyrimidine-4-carboximidamide (PubChem CID 118142284) has the molecular formula C11H13F3N6 and a molecular weight of 286.26 g/mol. Its IUPAC name is N'-methyl-6-(4,4,4-trifluorobutyl)-1H-pyrazolo[3,4-d]pyrimidine-4-carboximidamide.

Molecular Properties

Compound NameN'-methyl-6-(4,4,4-trifluorobutyl)-1H-pyrazolo[3,4-d]pyrimidine-4-carboximidamide
PubChem CID118142284
Molecular FormulaC11H13F3N6
Molecular Weight286.26 g/mol
Exact Mass286.12
IUPAC NameN'-methyl-6-(4,4,4-trifluorobutyl)-1H-pyrazolo[3,4-d]pyrimidine-4-carboximidamide
SMILESC/N=C(\N)c1nc(CCCC(F)(F)F)nc2[nH]ncc12
InChIInChI=1S/C11H13F3N6/c1-16-9(15)8-6-5-17-20-10(6)19-7(18-8)3-2-4-11(12,13)14/h5H,2-4H2,1H3,(H2,15,16)(H,17,18,19,20)
InChIKeyOECBVBSXUACFOW-UHFFFAOYSA-N
XLogP1.57
TPSA92.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-methyl-6-(4,4,4-trifluorobutyl)-1H-pyrazolo[3,4-d]pyrimidine-4-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-methyl-6-(4,4,4-trifluorobutyl)-1H-pyrazolo[3,4-d]pyrimidine-4-carboximidamide?
The IUPAC name of N'-methyl-6-(4,4,4-trifluorobutyl)-1H-pyrazolo[3,4-d]pyrimidine-4-carboximidamide (CID 118142284) is N'-methyl-6-(4,4,4-trifluorobutyl)-1H-pyrazolo[3,4-d]pyrimidine-4-carboximidamide.
What is the SMILES notation for N'-methyl-6-(4,4,4-trifluorobutyl)-1H-pyrazolo[3,4-d]pyrimidine-4-carboximidamide?
The canonical SMILES for N'-methyl-6-(4,4,4-trifluorobutyl)-1H-pyrazolo[3,4-d]pyrimidine-4-carboximidamide is C/N=C(\N)c1nc(CCCC(F)(F)F)nc2[nH]ncc12.
What is the InChIKey of N'-methyl-6-(4,4,4-trifluorobutyl)-1H-pyrazolo[3,4-d]pyrimidine-4-carboximidamide?
The InChIKey is OECBVBSXUACFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N6/c1-16-9(15)8-6-5-17-20-10(6)19-7(18-8)3-2-4-11(12,13)14/h5H,2-4H2,1H3,(H2,15,16)(H,17,18,19,20).
What are the key properties of N'-methyl-6-(4,4,4-trifluorobutyl)-1H-pyrazolo[3,4-d]pyrimidine-4-carboximidamide?
N'-methyl-6-(4,4,4-trifluorobutyl)-1H-pyrazolo[3,4-d]pyrimidine-4-carboximidamide has a molecular weight of 286.26 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-6-(4,4,4-trifluorobutyl)-1H-pyrazolo[3,4-d]pyrimidine-4-carboximidamide is sourced from PubChem (CID 118142284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).