5-[2-[3-(3-bromophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]ethynyl]-N,N-dimethylpyridin-2-amine

C21H17BrN6 — CID 10342811

IUPAC5-[2-[3-(3-bromophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]ethynyl]-N,N-dimethylpyridin-2-amine
SMILESCN(C)c1ccc(C#Cc2ncnc3c2c(-c2cccc(Br)c2)nn3C)cn1
InChIInChI=1S/C21H17BrN6/c1-27(2)18-10-8-14(12-23-18)7-9-17-19-20(15-5-4-6-16(22)11-15)26-28(3)21(19)25-13-24-17/h4-6,8,10-13H,1-3H3
InChIKeyJGONXAQWTPHXNL-UHFFFAOYSA-N
MW433.31 g/mol
LogP3.65
Rot. Bonds2

About 5-[2-[3-(3-bromophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]ethynyl]-N,N-dimethylpyridin-2-amine

5-[2-[3-(3-bromophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]ethynyl]-N,N-dimethylpyridin-2-amine (PubChem CID 10342811) has the molecular formula C21H17BrN6 and a molecular weight of 433.31 g/mol. Its IUPAC name is 5-[2-[3-(3-bromophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]ethynyl]-N,N-dimethylpyridin-2-amine.

Molecular Properties

Compound Name5-[2-[3-(3-bromophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]ethynyl]-N,N-dimethylpyridin-2-amine
PubChem CID10342811
Molecular FormulaC21H17BrN6
Molecular Weight433.31 g/mol
Exact Mass432.07
IUPAC Name5-[2-[3-(3-bromophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]ethynyl]-N,N-dimethylpyridin-2-amine
SMILESCN(C)c1ccc(C#Cc2ncnc3c2c(-c2cccc(Br)c2)nn3C)cn1
InChIInChI=1S/C21H17BrN6/c1-27(2)18-10-8-14(12-23-18)7-9-17-19-20(15-5-4-6-16(22)11-15)26-28(3)21(19)25-13-24-17/h4-6,8,10-13H,1-3H3
InChIKeyJGONXAQWTPHXNL-UHFFFAOYSA-N
XLogP3.65
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.31
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(3-bromophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]ethynyl]-N,N-dimethylpyridin-2-amine?
The IUPAC name of 5-[2-[3-(3-bromophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]ethynyl]-N,N-dimethylpyridin-2-amine (CID 10342811) is 5-[2-[3-(3-bromophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]ethynyl]-N,N-dimethylpyridin-2-amine.
What is the SMILES notation for 5-[2-[3-(3-bromophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]ethynyl]-N,N-dimethylpyridin-2-amine?
The canonical SMILES for 5-[2-[3-(3-bromophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]ethynyl]-N,N-dimethylpyridin-2-amine is CN(C)c1ccc(C#Cc2ncnc3c2c(-c2cccc(Br)c2)nn3C)cn1.
What is the InChIKey of 5-[2-[3-(3-bromophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]ethynyl]-N,N-dimethylpyridin-2-amine?
The InChIKey is JGONXAQWTPHXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN6/c1-27(2)18-10-8-14(12-23-18)7-9-17-19-20(15-5-4-6-16(22)11-15)26-28(3)21(19)25-13-24-17/h4-6,8,10-13H,1-3H3.
What are the key properties of 5-[2-[3-(3-bromophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]ethynyl]-N,N-dimethylpyridin-2-amine?
5-[2-[3-(3-bromophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]ethynyl]-N,N-dimethylpyridin-2-amine has a molecular weight of 433.31 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(3-bromophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]ethynyl]-N,N-dimethylpyridin-2-amine is sourced from PubChem (CID 10342811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).