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

C15H16BrN5 — CID 110432149

IUPAC1-(3-bromophenyl)-N-butylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCCNc1ncnc2c1cnn2-c1cccc(Br)c1
InChIInChI=1S/C15H16BrN5/c1-2-3-7-17-14-13-9-20-21(15(13)19-10-18-14)12-6-4-5-11(16)8-12/h4-6,8-10H,2-3,7H2,1H3,(H,17,18,19)
InChIKeyCMYWWWKCFSOTFK-UHFFFAOYSA-N
MW346.23 g/mol
LogP3.79
Rot. Bonds5

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

1-(3-bromophenyl)-N-butylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 110432149) has the molecular formula C15H16BrN5 and a molecular weight of 346.23 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-butylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-butylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID110432149
Molecular FormulaC15H16BrN5
Molecular Weight346.23 g/mol
Exact Mass345.06
IUPAC Name1-(3-bromophenyl)-N-butylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCCNc1ncnc2c1cnn2-c1cccc(Br)c1
InChIInChI=1S/C15H16BrN5/c1-2-3-7-17-14-13-9-20-21(15(13)19-10-18-14)12-6-4-5-11(16)8-12/h4-6,8-10H,2-3,7H2,1H3,(H,17,18,19)
InChIKeyCMYWWWKCFSOTFK-UHFFFAOYSA-N
XLogP3.79
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 3704584
1-(4-bromophenyl)-N-ethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 63022262
N-ethyl-1-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 63022609
1-(4-bromo-2-methylphenyl)-N-propylpyrazolo[3,4-d]pyrimidin-4-amine
CID 104508918
dimethyl-[2-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]azanium
CID 6953713
1-(3-methylphenyl)-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 866417
N'-[1-(4-ethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]propane-1,3-diamine
CID 82191658
N-(3,3-diphenylpropyl)-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 8549579
1-(3-chloro-4-methylphenyl)-N-(3-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 17017502
N'-methyl-N-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine
CID 78878674
N-(2,2-dimethylpropyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 61168228
3-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol
CID 3569216

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-butylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(3-bromophenyl)-N-butylpyrazolo[3,4-d]pyrimidin-4-amine (CID 110432149) is 1-(3-bromophenyl)-N-butylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(3-bromophenyl)-N-butylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(3-bromophenyl)-N-butylpyrazolo[3,4-d]pyrimidin-4-amine is CCCCNc1ncnc2c1cnn2-c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-N-butylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is CMYWWWKCFSOTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN5/c1-2-3-7-17-14-13-9-20-21(15(13)19-10-18-14)12-6-4-5-11(16)8-12/h4-6,8-10H,2-3,7H2,1H3,(H,17,18,19).
What are the key properties of 1-(3-bromophenyl)-N-butylpyrazolo[3,4-d]pyrimidin-4-amine?
1-(3-bromophenyl)-N-butylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 346.23 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-butylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 110432149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).