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

C17H21N5O — CID 70697131

IUPAC1-tert-butyl-3-(4-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1C
InChIInChI=1S/C17H21N5O/c1-10-8-11(6-7-12(10)23-5)14-13-15(18)19-9-20-16(13)22(21-14)17(2,3)4/h6-9H,1-5H3,(H2,18,19,20)
InChIKeyPCSORZRKLIMNAC-UHFFFAOYSA-N
MW311.39 g/mol
LogP3.15
Rot. Bonds2

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

1-tert-butyl-3-(4-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 70697131) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 1-tert-butyl-3-(4-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-tert-butyl-3-(4-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID70697131
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name1-tert-butyl-3-(4-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1C
InChIInChI=1S/C17H21N5O/c1-10-8-11(6-7-12(10)23-5)14-13-15(18)19-9-20-16(13)22(21-14)17(2,3)4/h6-9H,1-5H3,(H2,18,19,20)
InChIKeyPCSORZRKLIMNAC-UHFFFAOYSA-N
XLogP3.15
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.15
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-(4-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-tert-butyl-3-(4-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 70697131) is 1-tert-butyl-3-(4-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-tert-butyl-3-(4-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-tert-butyl-3-(4-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is COc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1C.
What is the InChIKey of 1-tert-butyl-3-(4-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is PCSORZRKLIMNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-10-8-11(6-7-12(10)23-5)14-13-15(18)19-9-20-16(13)22(21-14)17(2,3)4/h6-9H,1-5H3,(H2,18,19,20).
What are the key properties of 1-tert-butyl-3-(4-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-tert-butyl-3-(4-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 311.39 g/mol, XLogP of 3.15, 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-(4-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 70697131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).