1-tert-butyl-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride

C20H22ClN5 — CID 70686735

IUPAC1-tert-butyl-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
SMILESCC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc21.Cl
InChIInChI=1S/C20H21N5.ClH/c1-20(2,3)25-19-17(18(21)22-12-23-19)16(24-25)11-14-9-6-8-13-7-4-5-10-15(13)14;/h4-10,12H,11H2,1-3H3,(H2,21,22,23);1H
InChIKeyLECKCZCTMLIKOG-UHFFFAOYSA-N
MW367.88 g/mol
LogP4.33
Rot. Bonds2

About 1-tert-butyl-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride

1-tert-butyl-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride (PubChem CID 70686735) has the molecular formula C20H22ClN5 and a molecular weight of 367.88 g/mol. Its IUPAC name is 1-tert-butyl-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound Name1-tert-butyl-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
PubChem CID70686735
Molecular FormulaC20H22ClN5
Molecular Weight367.88 g/mol
Exact Mass367.16
IUPAC Name1-tert-butyl-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
SMILESCC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc21.Cl
InChIInChI=1S/C20H21N5.ClH/c1-20(2,3)25-19-17(18(21)22-12-23-19)16(24-25)11-14-9-6-8-13-7-4-5-10-15(13)14;/h4-10,12H,11H2,1-3H3,(H2,21,22,23);1H
InChIKeyLECKCZCTMLIKOG-UHFFFAOYSA-N
XLogP4.33
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
The IUPAC name of 1-tert-butyl-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride (CID 70686735) is 1-tert-butyl-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for 1-tert-butyl-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
The canonical SMILES for 1-tert-butyl-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride is CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc21.Cl.
What is the InChIKey of 1-tert-butyl-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
The InChIKey is LECKCZCTMLIKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5.ClH/c1-20(2,3)25-19-17(18(21)22-12-23-19)16(24-25)11-14-9-6-8-13-7-4-5-10-15(13)14;/h4-10,12H,11H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-tert-butyl-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
1-tert-butyl-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 367.88 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 70686735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).