1-cyclobutyl-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C17H19N5O2 — CID 24905153

IUPAC1-cyclobutyl-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2nn(C3CCC3)c3ncnc(N)c23)cc1OC
InChIInChI=1S/C17H19N5O2/c1-23-12-7-6-10(8-13(12)24-2)15-14-16(18)19-9-20-17(14)22(21-15)11-4-3-5-11/h6-9,11H,3-5H2,1-2H3,(H2,18,19,20)
InChIKeyITOYZJGFTNTKKR-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.82
Rot. Bonds4

About 1-cyclobutyl-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-cyclobutyl-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 24905153) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 1-cyclobutyl-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-cyclobutyl-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID24905153
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name1-cyclobutyl-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2nn(C3CCC3)c3ncnc(N)c23)cc1OC
InChIInChI=1S/C17H19N5O2/c1-23-12-7-6-10(8-13(12)24-2)15-14-16(18)19-9-20-17(14)22(21-15)11-4-3-5-11/h6-9,11H,3-5H2,1-2H3,(H2,18,19,20)
InChIKeyITOYZJGFTNTKKR-UHFFFAOYSA-N
XLogP2.82
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
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
Tert-Butyl {4-[4-Amino-1-(Propan-2-Yl)-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl]-2-Methoxyphenyl}carbamate
CID 24905150
3-(4-Methoxy-3-Methylphenyl)-1-(Piperidin-4-Ylmethyl)-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 56835771
3-(4-Azanyl-1-propan-2-YL-pyrazolo(3,4-D)pyrimidin-3-YL)phenol
CID 24905143
3-(4-phenoxyphenyl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine
CID 22346757
Pci 29732
CID 22347110
3-Methoxy-4-hydroxybenzaldehyde [1-(phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazone
CID 3805075

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-cyclobutyl-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 24905153) is 1-cyclobutyl-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-cyclobutyl-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-cyclobutyl-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is COc1ccc(-c2nn(C3CCC3)c3ncnc(N)c23)cc1OC.
What is the InChIKey of 1-cyclobutyl-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is ITOYZJGFTNTKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-23-12-7-6-10(8-13(12)24-2)15-14-16(18)19-9-20-17(14)22(21-15)11-4-3-5-11/h6-9,11H,3-5H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-cyclobutyl-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-cyclobutyl-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 325.37 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 24905153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).