1-tert-butyl-3-(3-chloro-4-fluorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine

C15H15ClFN5O — CID 59633518

IUPAC1-tert-butyl-3-(3-chloro-4-fluorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)n1nc(Oc2ccc(F)c(Cl)c2)c2c(N)ncnc21
InChIInChI=1S/C15H15ClFN5O/c1-15(2,3)22-13-11(12(18)19-7-20-13)14(21-22)23-8-4-5-10(17)9(16)6-8/h4-7H,1-3H3,(H2,18,19,20)
InChIKeySRIZURBMQJIDJP-UHFFFAOYSA-N
MW335.77 g/mol
LogP3.75
Rot. Bonds2

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

1-tert-butyl-3-(3-chloro-4-fluorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 59633518) has the molecular formula C15H15ClFN5O and a molecular weight of 335.77 g/mol. Its IUPAC name is 1-tert-butyl-3-(3-chloro-4-fluorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-tert-butyl-3-(3-chloro-4-fluorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID59633518
Molecular FormulaC15H15ClFN5O
Molecular Weight335.77 g/mol
Exact Mass335.09
IUPAC Name1-tert-butyl-3-(3-chloro-4-fluorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)n1nc(Oc2ccc(F)c(Cl)c2)c2c(N)ncnc21
InChIInChI=1S/C15H15ClFN5O/c1-15(2,3)22-13-11(12(18)19-7-20-13)14(21-22)23-8-4-5-10(17)9(16)6-8/h4-7H,1-3H3,(H2,18,19,20)
InChIKeySRIZURBMQJIDJP-UHFFFAOYSA-N
XLogP3.75
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.77
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-tert-butyl-3-(3-chloro-4-fluorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine 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 1-tert-butyl-3-(3-chloro-4-fluorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-tert-butyl-3-(3-chloro-4-fluorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine (CID 59633518) is 1-tert-butyl-3-(3-chloro-4-fluorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-tert-butyl-3-(3-chloro-4-fluorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-tert-butyl-3-(3-chloro-4-fluorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine is CC(C)(C)n1nc(Oc2ccc(F)c(Cl)c2)c2c(N)ncnc21.
What is the InChIKey of 1-tert-butyl-3-(3-chloro-4-fluorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is SRIZURBMQJIDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN5O/c1-15(2,3)22-13-11(12(18)19-7-20-13)14(21-22)23-8-4-5-10(17)9(16)6-8/h4-7H,1-3H3,(H2,18,19,20).
What are the key properties of 1-tert-butyl-3-(3-chloro-4-fluorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine?
1-tert-butyl-3-(3-chloro-4-fluorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 335.77 g/mol, XLogP of 3.75, 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-chloro-4-fluorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 59633518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).