1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride

C21H22ClN5O — CID 70690922

IUPAC1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
SMILESC=CCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1.Cl
InChIInChI=1S/C21H21N5O.ClH/c1-4-9-27-17-8-7-14-10-16(6-5-15(14)11-17)19-18-20(22)23-12-24-21(18)26(25-19)13(2)3;/h4-8,10-13H,1,9H2,2-3H3,(H2,22,23,24);1H
InChIKeyRGFMFVXNKFASHP-UHFFFAOYSA-N
MW395.89 g/mol
LogP4.80
Rot. Bonds5

About 1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride

1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride (PubChem CID 70690922) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is 1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound Name1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
PubChem CID70690922
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC Name1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
SMILESC=CCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1.Cl
InChIInChI=1S/C21H21N5O.ClH/c1-4-9-27-17-8-7-14-10-16(6-5-15(14)11-17)19-18-20(22)23-12-24-21(18)26(25-19)13(2)3;/h4-8,10-13H,1,9H2,2-3H3,(H2,22,23,24);1H
InChIKeyRGFMFVXNKFASHP-UHFFFAOYSA-N
XLogP4.80
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
The IUPAC name of 1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride (CID 70690922) is 1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for 1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
The canonical SMILES for 1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride is C=CCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1.Cl.
What is the InChIKey of 1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
The InChIKey is RGFMFVXNKFASHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O.ClH/c1-4-9-27-17-8-7-14-10-16(6-5-15(14)11-17)19-18-20(22)23-12-24-21(18)26(25-19)13(2)3;/h4-8,10-13H,1,9H2,2-3H3,(H2,22,23,24);1H.
What are the key properties of 1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 395.89 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 70690922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).