1-tert-butyl-3-(6-methoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C20H21N5O — CID 56963800

IUPAC1-tert-butyl-3-(6-methoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc2cc(-c3nn(C(C)(C)C)c4ncnc(N)c34)ccc2c1
InChIInChI=1S/C20H21N5O/c1-20(2,3)25-19-16(18(21)22-11-23-19)17(24-25)14-6-5-13-10-15(26-4)8-7-12(13)9-14/h5-11H,1-4H3,(H2,21,22,23)
InChIKeyLXDGODGPGGAZSS-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.99
Rot. Bonds2

About 1-tert-butyl-3-(6-methoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine

1-tert-butyl-3-(6-methoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 56963800) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-tert-butyl-3-(6-methoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-tert-butyl-3-(6-methoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID56963800
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name1-tert-butyl-3-(6-methoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc2cc(-c3nn(C(C)(C)C)c4ncnc(N)c34)ccc2c1
InChIInChI=1S/C20H21N5O/c1-20(2,3)25-19-16(18(21)22-11-23-19)17(24-25)14-6-5-13-10-15(26-4)8-7-12(13)9-14/h5-11H,1-4H3,(H2,21,22,23)
InChIKeyLXDGODGPGGAZSS-UHFFFAOYSA-N
XLogP3.99
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.99
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-(6-methoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-tert-butyl-3-(6-methoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 56963800) is 1-tert-butyl-3-(6-methoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-tert-butyl-3-(6-methoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-tert-butyl-3-(6-methoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine is COc1ccc2cc(-c3nn(C(C)(C)C)c4ncnc(N)c34)ccc2c1.
What is the InChIKey of 1-tert-butyl-3-(6-methoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is LXDGODGPGGAZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c1-20(2,3)25-19-16(18(21)22-11-23-19)17(24-25)14-6-5-13-10-15(26-4)8-7-12(13)9-14/h5-11H,1-4H3,(H2,21,22,23).
What are the key properties of 1-tert-butyl-3-(6-methoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-tert-butyl-3-(6-methoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 347.42 g/mol, XLogP of 3.99, 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-(6-methoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 56963800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).