1-tert-butyl-3-(4-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C17H21N5O — CID 70697131

IUPAC1-tert-butyl-3-(4-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1C
InChIInChI=1S/C17H21N5O/c1-10-8-11(6-7-12(10)23-5)14-13-15(18)19-9-20-16(13)22(21-14)17(2,3)4/h6-9H,1-5H3,(H2,18,19,20)
InChIKeyPCSORZRKLIMNAC-UHFFFAOYSA-N
MW311.39 g/mol
LogP3.15
Rot. Bonds2

About 1-tert-butyl-3-(4-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-tert-butyl-3-(4-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 70697131) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 1-tert-butyl-3-(4-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-tert-butyl-3-(4-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID70697131
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name1-tert-butyl-3-(4-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1C
InChIInChI=1S/C17H21N5O/c1-10-8-11(6-7-12(10)23-5)14-13-15(18)19-9-20-16(13)22(21-14)17(2,3)4/h6-9H,1-5H3,(H2,18,19,20)
InChIKeyPCSORZRKLIMNAC-UHFFFAOYSA-N
XLogP3.15
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
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
1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905153
3-(4-phenoxyphenyl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine
CID 22346757
Pci 29732
CID 22347110

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(4-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-tert-butyl-3-(4-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 70697131) is 1-tert-butyl-3-(4-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-tert-butyl-3-(4-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-tert-butyl-3-(4-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is COc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1C.
What is the InChIKey of 1-tert-butyl-3-(4-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is PCSORZRKLIMNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-10-8-11(6-7-12(10)23-5)14-13-15(18)19-9-20-16(13)22(21-14)17(2,3)4/h6-9H,1-5H3,(H2,18,19,20).
What are the key properties of 1-tert-butyl-3-(4-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-tert-butyl-3-(4-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 311.39 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(4-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 70697131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).