1-tert-butyl-3-(2-fluoro-5-methylphenoxy)pyrazolo[3,4-d]pyrimidin-4-amine

C16H18FN5O — CID 59633637

IUPAC1-tert-butyl-3-(2-fluoro-5-methylphenoxy)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(F)c(Oc2nn(C(C)(C)C)c3ncnc(N)c23)c1
InChIInChI=1S/C16H18FN5O/c1-9-5-6-10(17)11(7-9)23-15-12-13(18)19-8-20-14(12)22(21-15)16(2,3)4/h5-8H,1-4H3,(H2,18,19,20)
InChIKeyNOFJWYCQVYCLEC-UHFFFAOYSA-N
MW315.35 g/mol
LogP3.40
Rot. Bonds2

About 1-tert-butyl-3-(2-fluoro-5-methylphenoxy)pyrazolo[3,4-d]pyrimidin-4-amine

1-tert-butyl-3-(2-fluoro-5-methylphenoxy)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 59633637) has the molecular formula C16H18FN5O and a molecular weight of 315.35 g/mol. Its IUPAC name is 1-tert-butyl-3-(2-fluoro-5-methylphenoxy)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-tert-butyl-3-(2-fluoro-5-methylphenoxy)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID59633637
Molecular FormulaC16H18FN5O
Molecular Weight315.35 g/mol
Exact Mass315.15
IUPAC Name1-tert-butyl-3-(2-fluoro-5-methylphenoxy)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(F)c(Oc2nn(C(C)(C)C)c3ncnc(N)c23)c1
InChIInChI=1S/C16H18FN5O/c1-9-5-6-10(17)11(7-9)23-15-12-13(18)19-8-20-14(12)22(21-15)16(2,3)4/h5-8H,1-4H3,(H2,18,19,20)
InChIKeyNOFJWYCQVYCLEC-UHFFFAOYSA-N
XLogP3.40
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 53.40
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-(2-fluoro-5-methylphenoxy)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-tert-butyl-3-(2-fluoro-5-methylphenoxy)pyrazolo[3,4-d]pyrimidin-4-amine (CID 59633637) is 1-tert-butyl-3-(2-fluoro-5-methylphenoxy)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-tert-butyl-3-(2-fluoro-5-methylphenoxy)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-tert-butyl-3-(2-fluoro-5-methylphenoxy)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(F)c(Oc2nn(C(C)(C)C)c3ncnc(N)c23)c1.
What is the InChIKey of 1-tert-butyl-3-(2-fluoro-5-methylphenoxy)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is NOFJWYCQVYCLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O/c1-9-5-6-10(17)11(7-9)23-15-12-13(18)19-8-20-14(12)22(21-15)16(2,3)4/h5-8H,1-4H3,(H2,18,19,20).
What are the key properties of 1-tert-butyl-3-(2-fluoro-5-methylphenoxy)pyrazolo[3,4-d]pyrimidin-4-amine?
1-tert-butyl-3-(2-fluoro-5-methylphenoxy)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 315.35 g/mol, XLogP of 3.40, 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-(2-fluoro-5-methylphenoxy)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 59633637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).