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

C19H24BrN5 — CID 171989703

IUPACN-(3-bromophenyl)-1-octylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCCCCCCn1ncc2c(Nc3cccc(Br)c3)ncnc21
InChIInChI=1S/C19H24BrN5/c1-2-3-4-5-6-7-11-25-19-17(13-23-25)18(21-14-22-19)24-16-10-8-9-15(20)12-16/h8-10,12-14H,2-7,11H2,1H3,(H,21,22,24)
InChIKeyKHFDJIMINXFVMX-UHFFFAOYSA-N
MW402.34 g/mol
LogP5.69
Rot. Bonds9

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

N-(3-bromophenyl)-1-octylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 171989703) has the molecular formula C19H24BrN5 and a molecular weight of 402.34 g/mol. Its IUPAC name is N-(3-bromophenyl)-1-octylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-1-octylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID171989703
Molecular FormulaC19H24BrN5
Molecular Weight402.34 g/mol
Exact Mass401.12
IUPAC NameN-(3-bromophenyl)-1-octylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCCCCCCn1ncc2c(Nc3cccc(Br)c3)ncnc21
InChIInChI=1S/C19H24BrN5/c1-2-3-4-5-6-7-11-25-19-17(13-23-25)18(21-14-22-19)24-16-10-8-9-15(20)12-16/h8-10,12-14H,2-7,11H2,1H3,(H,21,22,24)
InChIKeyKHFDJIMINXFVMX-UHFFFAOYSA-N
XLogP5.69
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.34
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromophenyl)-2-heptylpyrazolo[3,4-d]pyrimidin-4-amine
CID 171989698
3-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
CID 905007
1-(3-bromophenyl)-N-butylpyrazolo[3,4-d]pyrimidin-4-amine
CID 110432149
4-N-(3-bromophenyl)-5-ethyl-6-N-propylpyrimidine-4,6-diamine
CID 80760427
N-ethyl-1-(3-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 63266231
N-(3-bromophenyl)-6,7-dimethylquinazolin-4-amine;dihydrate
CID 169427940
N-(3-bromophenyl)-6-chloro-5-ethylpyrimidin-4-amine
CID 63735452
1-ethyl-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 1107332
4-N-(3-bromophenyl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544393
2-[2-[4-(4-methylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]isoindole-1,3-dione
CID 58560908
4-N-(3-bromophenyl)-5-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 80737681
N-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 930210

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-1-octylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(3-bromophenyl)-1-octylpyrazolo[3,4-d]pyrimidin-4-amine (CID 171989703) is N-(3-bromophenyl)-1-octylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-bromophenyl)-1-octylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-bromophenyl)-1-octylpyrazolo[3,4-d]pyrimidin-4-amine is CCCCCCCCn1ncc2c(Nc3cccc(Br)c3)ncnc21.
What is the InChIKey of N-(3-bromophenyl)-1-octylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is KHFDJIMINXFVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN5/c1-2-3-4-5-6-7-11-25-19-17(13-23-25)18(21-14-22-19)24-16-10-8-9-15(20)12-16/h8-10,12-14H,2-7,11H2,1H3,(H,21,22,24).
What are the key properties of N-(3-bromophenyl)-1-octylpyrazolo[3,4-d]pyrimidin-4-amine?
N-(3-bromophenyl)-1-octylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 402.34 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-1-octylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 171989703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).