1-(4-bromo-2-methylphenyl)-N-methylpyrazolo[3,4-d]pyrimidin-4-amine

C13H12BrN5 — CID 104508914

IUPAC1-(4-bromo-2-methylphenyl)-N-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCNc1ncnc2c1cnn2-c1ccc(Br)cc1C
InChIInChI=1S/C13H12BrN5/c1-8-5-9(14)3-4-11(8)19-13-10(6-18-19)12(15-2)16-7-17-13/h3-7H,1-2H3,(H,15,16,17)
InChIKeyKCSMCCJSDJDLEV-UHFFFAOYSA-N
MW318.18 g/mol
LogP2.93
Rot. Bonds2

About 1-(4-bromo-2-methylphenyl)-N-methylpyrazolo[3,4-d]pyrimidin-4-amine

1-(4-bromo-2-methylphenyl)-N-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 104508914) has the molecular formula C13H12BrN5 and a molecular weight of 318.18 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-N-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-N-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID104508914
Molecular FormulaC13H12BrN5
Molecular Weight318.18 g/mol
Exact Mass317.03
IUPAC Name1-(4-bromo-2-methylphenyl)-N-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCNc1ncnc2c1cnn2-c1ccc(Br)cc1C
InChIInChI=1S/C13H12BrN5/c1-8-5-9(14)3-4-11(8)19-13-10(6-18-19)12(15-2)16-7-17-13/h3-7H,1-2H3,(H,15,16,17)
InChIKeyKCSMCCJSDJDLEV-UHFFFAOYSA-N
XLogP2.93
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromo-2-methylphenyl)-N-propylpyrazolo[3,4-d]pyrimidin-4-amine
CID 104508918
N,1-bis(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 3850696
5-[4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzene-1,3-diol
CID 143249070
1-(2,4-dimethylphenyl)-N-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 940192
N-(2,3-dimethylphenyl)-1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 4055936
1-(3-chlorophenyl)-N-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 17017215
1-(4-bromophenyl)-N-ethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 63022262
1-(3,4-dimethylphenyl)-3-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea
CID 15955031
[1-(5-chloro-2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine
CID 4737111
1-(2,4-dimethylphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 4121418
1-(2,4-dimethylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 15955022
N-[3-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide
CID 171352810

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-N-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-N-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 104508914) is 1-(4-bromo-2-methylphenyl)-N-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-N-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-N-methylpyrazolo[3,4-d]pyrimidin-4-amine is CNc1ncnc2c1cnn2-c1ccc(Br)cc1C.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-N-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is KCSMCCJSDJDLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5/c1-8-5-9(14)3-4-11(8)19-13-10(6-18-19)12(15-2)16-7-17-13/h3-7H,1-2H3,(H,15,16,17).
What are the key properties of 1-(4-bromo-2-methylphenyl)-N-methylpyrazolo[3,4-d]pyrimidin-4-amine?
1-(4-bromo-2-methylphenyl)-N-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 318.18 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-N-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 104508914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).