1-(4-bromophenyl)-N-butan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

C15H16BrN5 — CID 110432137

IUPAC1-(4-bromophenyl)-N-butan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCC(C)Nc1ncnc2c1cnn2-c1ccc(Br)cc1
InChIInChI=1S/C15H16BrN5/c1-3-10(2)20-14-13-8-19-21(15(13)18-9-17-14)12-6-4-11(16)5-7-12/h4-10H,3H2,1-2H3,(H,17,18,20)
InChIKeyZSNBKVOLYSIGBM-UHFFFAOYSA-N
MW346.23 g/mol
LogP3.79
Rot. Bonds4

About 1-(4-bromophenyl)-N-butan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

1-(4-bromophenyl)-N-butan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 110432137) has the molecular formula C15H16BrN5 and a molecular weight of 346.23 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-butan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-butan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID110432137
Molecular FormulaC15H16BrN5
Molecular Weight346.23 g/mol
Exact Mass345.06
IUPAC Name1-(4-bromophenyl)-N-butan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCC(C)Nc1ncnc2c1cnn2-c1ccc(Br)cc1
InChIInChI=1S/C15H16BrN5/c1-3-10(2)20-14-13-8-19-21(15(13)18-9-17-14)12-6-4-11(16)5-7-12/h4-10H,3H2,1-2H3,(H,17,18,20)
InChIKeyZSNBKVOLYSIGBM-UHFFFAOYSA-N
XLogP3.79
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-butan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(4-bromophenyl)-N-butan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 110432137) is 1-(4-bromophenyl)-N-butan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(4-bromophenyl)-N-butan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(4-bromophenyl)-N-butan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is CCC(C)Nc1ncnc2c1cnn2-c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-N-butan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is ZSNBKVOLYSIGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN5/c1-3-10(2)20-14-13-8-19-21(15(13)18-9-17-14)12-6-4-11(16)5-7-12/h4-10H,3H2,1-2H3,(H,17,18,20).
What are the key properties of 1-(4-bromophenyl)-N-butan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
1-(4-bromophenyl)-N-butan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 346.23 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-butan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 110432137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).