6-tert-butyl-1-(1,1-difluoropropyl)pyrazolo[3,4-d]pyrimidine

C12H16F2N4 — CID 155790085

IUPAC6-tert-butyl-1-(1,1-difluoropropyl)pyrazolo[3,4-d]pyrimidine
SMILESCCC(F)(F)n1ncc2cnc(C(C)(C)C)nc21
InChIInChI=1S/C12H16F2N4/c1-5-12(13,14)18-9-8(7-16-18)6-15-10(17-9)11(2,3)4/h6-7H,5H2,1-4H3
InChIKeyCVOSJJGPNCGQCD-UHFFFAOYSA-N
MW254.28 g/mol
LogP3.08
Rot. Bonds2

About 6-tert-butyl-1-(1,1-difluoropropyl)pyrazolo[3,4-d]pyrimidine

6-tert-butyl-1-(1,1-difluoropropyl)pyrazolo[3,4-d]pyrimidine (PubChem CID 155790085) has the molecular formula C12H16F2N4 and a molecular weight of 254.28 g/mol. Its IUPAC name is 6-tert-butyl-1-(1,1-difluoropropyl)pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-tert-butyl-1-(1,1-difluoropropyl)pyrazolo[3,4-d]pyrimidine
PubChem CID155790085
Molecular FormulaC12H16F2N4
Molecular Weight254.28 g/mol
Exact Mass254.13
IUPAC Name6-tert-butyl-1-(1,1-difluoropropyl)pyrazolo[3,4-d]pyrimidine
SMILESCCC(F)(F)n1ncc2cnc(C(C)(C)C)nc21
InChIInChI=1S/C12H16F2N4/c1-5-12(13,14)18-9-8(7-16-18)6-15-10(17-9)11(2,3)4/h6-7H,5H2,1-4H3
InChIKeyCVOSJJGPNCGQCD-UHFFFAOYSA-N
XLogP3.08
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1-(1,1-difluoropropyl)pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 6-tert-butyl-1-(1,1-difluoropropyl)pyrazolo[3,4-d]pyrimidine (CID 155790085) is 6-tert-butyl-1-(1,1-difluoropropyl)pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-tert-butyl-1-(1,1-difluoropropyl)pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 6-tert-butyl-1-(1,1-difluoropropyl)pyrazolo[3,4-d]pyrimidine is CCC(F)(F)n1ncc2cnc(C(C)(C)C)nc21.
What is the InChIKey of 6-tert-butyl-1-(1,1-difluoropropyl)pyrazolo[3,4-d]pyrimidine?
The InChIKey is CVOSJJGPNCGQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N4/c1-5-12(13,14)18-9-8(7-16-18)6-15-10(17-9)11(2,3)4/h6-7H,5H2,1-4H3.
What are the key properties of 6-tert-butyl-1-(1,1-difluoropropyl)pyrazolo[3,4-d]pyrimidine?
6-tert-butyl-1-(1,1-difluoropropyl)pyrazolo[3,4-d]pyrimidine has a molecular weight of 254.28 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1-(1,1-difluoropropyl)pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 155790085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).