3-bromo-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine

C17H19BrN6 — CID 11617970

IUPAC3-bromo-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
SMILESCc1cccc(CN2CCN(c3ncnc4n[nH]c(Br)c34)CC2)c1
InChIInChI=1S/C17H19BrN6/c1-12-3-2-4-13(9-12)10-23-5-7-24(8-6-23)17-14-15(18)21-22-16(14)19-11-20-17/h2-4,9,11H,5-8,10H2,1H3,(H,19,20,21,22)
InChIKeyBYKDIQSIWVYTNE-UHFFFAOYSA-N
MW387.29 g/mol
LogP2.75
Rot. Bonds3

About 3-bromo-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine

3-bromo-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 11617970) has the molecular formula C17H19BrN6 and a molecular weight of 387.29 g/mol. Its IUPAC name is 3-bromo-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name3-bromo-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID11617970
Molecular FormulaC17H19BrN6
Molecular Weight387.29 g/mol
Exact Mass386.09
IUPAC Name3-bromo-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
SMILESCc1cccc(CN2CCN(c3ncnc4n[nH]c(Br)c34)CC2)c1
InChIInChI=1S/C17H19BrN6/c1-12-3-2-4-13(9-12)10-23-5-7-24(8-6-23)17-14-15(18)21-22-16(14)19-11-20-17/h2-4,9,11H,5-8,10H2,1H3,(H,19,20,21,22)
InChIKeyBYKDIQSIWVYTNE-UHFFFAOYSA-N
XLogP2.75
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.29
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 3-bromo-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine (CID 11617970) is 3-bromo-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 3-bromo-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 3-bromo-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine is Cc1cccc(CN2CCN(c3ncnc4n[nH]c(Br)c34)CC2)c1.
What is the InChIKey of 3-bromo-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is BYKDIQSIWVYTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN6/c1-12-3-2-4-13(9-12)10-23-5-7-24(8-6-23)17-14-15(18)21-22-16(14)19-11-20-17/h2-4,9,11H,5-8,10H2,1H3,(H,19,20,21,22).
What are the key properties of 3-bromo-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
3-bromo-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 387.29 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 11617970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).