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

C21H21N5O — CID 53344911

IUPAC1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC=CCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
InChIInChI=1S/C21H21N5O/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)
InChIKeyNREVBIQYDIDHPZ-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.37
Rot. Bonds5

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

1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 53344911) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID53344911
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC=CCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
InChIInChI=1S/C21H21N5O/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)
InChIKeyNREVBIQYDIDHPZ-UHFFFAOYSA-N
XLogP4.37
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.37
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?
The IUPAC name of 1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 53344911) is 1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine is C=CCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1.
What is the InChIKey of 1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is NREVBIQYDIDHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/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).
What are the key properties of 1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-propan-2-yl-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 359.43 g/mol, XLogP of 4.37, 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 is sourced from PubChem (CID 53344911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).