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

C13H12BrN5 — CID 110434878

IUPACN-(4-bromophenyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1nn(C)c2ncnc(Nc3ccc(Br)cc3)c12
InChIInChI=1S/C13H12BrN5/c1-8-11-12(15-7-16-13(11)19(2)18-8)17-10-5-3-9(14)4-6-10/h3-7H,1-2H3,(H,15,16,17)
InChIKeyLXXMWUVXQADXDB-UHFFFAOYSA-N
MW318.18 g/mol
LogP3.18
Rot. Bonds2

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

N-(4-bromophenyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 110434878) has the molecular formula C13H12BrN5 and a molecular weight of 318.18 g/mol. Its IUPAC name is N-(4-bromophenyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-bromophenyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID110434878
Molecular FormulaC13H12BrN5
Molecular Weight318.18 g/mol
Exact Mass317.03
IUPAC NameN-(4-bromophenyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1nn(C)c2ncnc(Nc3ccc(Br)cc3)c12
InChIInChI=1S/C13H12BrN5/c1-8-11-12(15-7-16-13(11)19(2)18-8)17-10-5-3-9(14)4-6-10/h3-7H,1-2H3,(H,15,16,17)
InChIKeyLXXMWUVXQADXDB-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(4-bromophenyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine (CID 110434878) is N-(4-bromophenyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(4-bromophenyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(4-bromophenyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine is Cc1nn(C)c2ncnc(Nc3ccc(Br)cc3)c12.
What is the InChIKey of N-(4-bromophenyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is LXXMWUVXQADXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5/c1-8-11-12(15-7-16-13(11)19(2)18-8)17-10-5-3-9(14)4-6-10/h3-7H,1-2H3,(H,15,16,17).
What are the key properties of N-(4-bromophenyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine?
N-(4-bromophenyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 318.18 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 110434878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).