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

C16H19N5O2 — CID 59633491

IUPAC1-tert-butyl-3-(3-methoxyphenoxy)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cccc(Oc2nn(C(C)(C)C)c3ncnc(N)c23)c1
InChIInChI=1S/C16H19N5O2/c1-16(2,3)21-14-12(13(17)18-9-19-14)15(20-21)23-11-7-5-6-10(8-11)22-4/h5-9H,1-4H3,(H2,17,18,19)
InChIKeyYKKODSWYEFMFMI-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.96
Rot. Bonds3

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

1-tert-butyl-3-(3-methoxyphenoxy)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 59633491) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 1-tert-butyl-3-(3-methoxyphenoxy)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-tert-butyl-3-(3-methoxyphenoxy)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID59633491
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name1-tert-butyl-3-(3-methoxyphenoxy)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cccc(Oc2nn(C(C)(C)C)c3ncnc(N)c23)c1
InChIInChI=1S/C16H19N5O2/c1-16(2,3)21-14-12(13(17)18-9-19-14)15(20-21)23-11-7-5-6-10(8-11)22-4/h5-9H,1-4H3,(H2,17,18,19)
InChIKeyYKKODSWYEFMFMI-UHFFFAOYSA-N
XLogP2.96
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-Tert-Butyl-3-(3-Chlorophenoxy)-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 59633812
1-(Tert-butyl)-3-(m-tolyloxy)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 59633616
3-(3-Bromophenoxy)-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-amine
CID 59633665
1-Tert-butyl-3-[3-(trifluoromethyl)phenoxy]pyrazolo[3,4-d]pyrimidin-4-amine
CID 59633704
1-Tert-butyl-3-(3,5-difluorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine
CID 59633728
US11518761, Example 153
CID 137500800
US11518761, Example 167
CID 137509533
Tert-butyl 4-[4-(3,5-dimethoxyphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 76317771
1-Cyclopentyl-3-(3-fluorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine
CID 56944461
1-Tert-butyl-3-(4-fluorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine
CID 59633488
1-Tert-butyl-3-(3-chloro-4-fluorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine
CID 59633518
1-Tert-butyl-3-(2-fluoro-5-methylphenoxy)pyrazolo[3,4-d]pyrimidin-4-amine
CID 59633637

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(3-methoxyphenoxy)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-tert-butyl-3-(3-methoxyphenoxy)pyrazolo[3,4-d]pyrimidin-4-amine (CID 59633491) is 1-tert-butyl-3-(3-methoxyphenoxy)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-tert-butyl-3-(3-methoxyphenoxy)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-tert-butyl-3-(3-methoxyphenoxy)pyrazolo[3,4-d]pyrimidin-4-amine is COc1cccc(Oc2nn(C(C)(C)C)c3ncnc(N)c23)c1.
What is the InChIKey of 1-tert-butyl-3-(3-methoxyphenoxy)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is YKKODSWYEFMFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-16(2,3)21-14-12(13(17)18-9-19-14)15(20-21)23-11-7-5-6-10(8-11)22-4/h5-9H,1-4H3,(H2,17,18,19).
What are the key properties of 1-tert-butyl-3-(3-methoxyphenoxy)pyrazolo[3,4-d]pyrimidin-4-amine?
1-tert-butyl-3-(3-methoxyphenoxy)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 313.36 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(3-methoxyphenoxy)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 59633491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).