1-[(2-bromophenyl)methyl]-N,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine

C14H14BrN5 — CID 80726333

IUPAC1-[(2-bromophenyl)methyl]-N,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCNc1nc(C)nc2c1cnn2Cc1ccccc1Br
InChIInChI=1S/C14H14BrN5/c1-9-18-13(16-2)11-7-17-20(14(11)19-9)8-10-5-3-4-6-12(10)15/h3-7H,8H2,1-2H3,(H,16,18,19)
InChIKeyJCMPAOVYKHKPNH-UHFFFAOYSA-N
MW332.21 g/mol
LogP2.99
Rot. Bonds3

About 1-[(2-bromophenyl)methyl]-N,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine

1-[(2-bromophenyl)methyl]-N,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 80726333) has the molecular formula C14H14BrN5 and a molecular weight of 332.21 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-N,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-N,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID80726333
Molecular FormulaC14H14BrN5
Molecular Weight332.21 g/mol
Exact Mass331.04
IUPAC Name1-[(2-bromophenyl)methyl]-N,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCNc1nc(C)nc2c1cnn2Cc1ccccc1Br
InChIInChI=1S/C14H14BrN5/c1-9-18-13(16-2)11-7-17-20(14(11)19-9)8-10-5-3-4-6-12(10)15/h3-7H,8H2,1-2H3,(H,16,18,19)
InChIKeyJCMPAOVYKHKPNH-UHFFFAOYSA-N
XLogP2.99
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-N,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[(2-bromophenyl)methyl]-N,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine (CID 80726333) is 1-[(2-bromophenyl)methyl]-N,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-N,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-N,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine is CNc1nc(C)nc2c1cnn2Cc1ccccc1Br.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-N,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is JCMPAOVYKHKPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN5/c1-9-18-13(16-2)11-7-17-20(14(11)19-9)8-10-5-3-4-6-12(10)15/h3-7H,8H2,1-2H3,(H,16,18,19).
What are the key properties of 1-[(2-bromophenyl)methyl]-N,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine?
1-[(2-bromophenyl)methyl]-N,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 332.21 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-N,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 80726333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).