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

C24H26N6O — CID 53344793

IUPAC1-(piperidin-4-ylmethyl)-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC=CCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1
InChIInChI=1S/C24H26N6O/c1-2-11-31-20-6-5-17-12-19(4-3-18(17)13-20)22-21-23(25)27-15-28-24(21)30(29-22)14-16-7-9-26-10-8-16/h2-6,12-13,15-16,26H,1,7-11,14H2,(H2,25,27,28)
InChIKeyLQRGSXMDDSWGQL-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.79
Rot. Bonds6

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

1-(piperidin-4-ylmethyl)-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 53344793) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-(piperidin-4-ylmethyl)-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(piperidin-4-ylmethyl)-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID53344793
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC Name1-(piperidin-4-ylmethyl)-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC=CCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1
InChIInChI=1S/C24H26N6O/c1-2-11-31-20-6-5-17-12-19(4-3-18(17)13-20)22-21-23(25)27-15-28-24(21)30(29-22)14-16-7-9-26-10-8-16/h2-6,12-13,15-16,26H,1,7-11,14H2,(H2,25,27,28)
InChIKeyLQRGSXMDDSWGQL-UHFFFAOYSA-N
XLogP3.79
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ibrutinib
CID 24821094
3-(6-ethoxynaphthalen-2-yl)-1-((1-methylpiperidin-4-yl)methyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 56963908
Ibrutinib N-desacryloyl impurity
CID 58223272
4-[6-[4-(1-Methylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 50997747
Ibrutinib Racemate
CID 16126651
1H-Pyrazolo[3,4-d]pyriMidin-4-aMine, 1-[trans-4-(4-Methyl-1-piperazinyl)cyclohexyl]-3-(4-phenoxyphenyl)-
CID 6539953
3-(4-methoxy-2-methylphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 9884878
Ibrutinib, (S)-
CID 24821023
3-(6-Ethoxynaphthalen-2-Yl)-1-(Piperidin-4-Ylmethyl)-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 53346432
3-(4-Methoxy-3-Methylphenyl)-1-(Piperidin-4-Ylmethyl)-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 56835771
Bkidc-1553
CID 122442455
3-(4-phenoxyphenyl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine
CID 22346757

Frequently Asked Questions

What is the IUPAC name of 1-(piperidin-4-ylmethyl)-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(piperidin-4-ylmethyl)-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 53344793) is 1-(piperidin-4-ylmethyl)-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(piperidin-4-ylmethyl)-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(piperidin-4-ylmethyl)-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine is C=CCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1.
What is the InChIKey of 1-(piperidin-4-ylmethyl)-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is LQRGSXMDDSWGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O/c1-2-11-31-20-6-5-17-12-19(4-3-18(17)13-20)22-21-23(25)27-15-28-24(21)30(29-22)14-16-7-9-26-10-8-16/h2-6,12-13,15-16,26H,1,7-11,14H2,(H2,25,27,28).
What are the key properties of 1-(piperidin-4-ylmethyl)-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-(piperidin-4-ylmethyl)-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 414.51 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(piperidin-4-ylmethyl)-3-(6-prop-2-enoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 53344793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).