1-tert-butyl-3-(3,5-difluorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine

C15H15F2N5O — CID 59633728

IUPAC1-tert-butyl-3-(3,5-difluorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)n1nc(Oc2cc(F)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C15H15F2N5O/c1-15(2,3)22-13-11(12(18)19-7-20-13)14(21-22)23-10-5-8(16)4-9(17)6-10/h4-7H,1-3H3,(H2,18,19,20)
InChIKeyJXRWVEKMMXMIKO-UHFFFAOYSA-N
MW319.32 g/mol
LogP3.23
Rot. Bonds2

About 1-tert-butyl-3-(3,5-difluorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine

1-tert-butyl-3-(3,5-difluorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 59633728) has the molecular formula C15H15F2N5O and a molecular weight of 319.32 g/mol. Its IUPAC name is 1-tert-butyl-3-(3,5-difluorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-tert-butyl-3-(3,5-difluorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID59633728
Molecular FormulaC15H15F2N5O
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name1-tert-butyl-3-(3,5-difluorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)n1nc(Oc2cc(F)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C15H15F2N5O/c1-15(2,3)22-13-11(12(18)19-7-20-13)14(21-22)23-10-5-8(16)4-9(17)6-10/h4-7H,1-3H3,(H2,18,19,20)
InChIKeyJXRWVEKMMXMIKO-UHFFFAOYSA-N
XLogP3.23
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(3,5-difluorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-tert-butyl-3-(3,5-difluorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine (CID 59633728) is 1-tert-butyl-3-(3,5-difluorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-tert-butyl-3-(3,5-difluorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-tert-butyl-3-(3,5-difluorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine is CC(C)(C)n1nc(Oc2cc(F)cc(F)c2)c2c(N)ncnc21.
What is the InChIKey of 1-tert-butyl-3-(3,5-difluorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is JXRWVEKMMXMIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N5O/c1-15(2,3)22-13-11(12(18)19-7-20-13)14(21-22)23-10-5-8(16)4-9(17)6-10/h4-7H,1-3H3,(H2,18,19,20).
What are the key properties of 1-tert-butyl-3-(3,5-difluorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine?
1-tert-butyl-3-(3,5-difluorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 319.32 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(3,5-difluorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 59633728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).