4-[2-(2-bromoethyl)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine

C13H18BrN5 — CID 80671765

IUPAC4-[2-(2-bromoethyl)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
SMILESCn1ncc2c(N3CCCCC3CCBr)ncnc21
InChIInChI=1S/C13H18BrN5/c1-18-12-11(8-17-18)13(16-9-15-12)19-7-3-2-4-10(19)5-6-14/h8-10H,2-7H2,1H3
InChIKeySVUNARUIWQBTCA-UHFFFAOYSA-N
MW324.23 g/mol
LogP2.51
Rot. Bonds3

About 4-[2-(2-bromoethyl)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine

4-[2-(2-bromoethyl)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine (PubChem CID 80671765) has the molecular formula C13H18BrN5 and a molecular weight of 324.23 g/mol. Its IUPAC name is 4-[2-(2-bromoethyl)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-[2-(2-bromoethyl)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
PubChem CID80671765
Molecular FormulaC13H18BrN5
Molecular Weight324.23 g/mol
Exact Mass323.07
IUPAC Name4-[2-(2-bromoethyl)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
SMILESCn1ncc2c(N3CCCCC3CCBr)ncnc21
InChIInChI=1S/C13H18BrN5/c1-18-12-11(8-17-18)13(16-9-15-12)19-7-3-2-4-10(19)5-6-14/h8-10H,2-7H2,1H3
InChIKeySVUNARUIWQBTCA-UHFFFAOYSA-N
XLogP2.51
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(methoxymethyl)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 146092252
N-methyl-1-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-2-yl]methanamine
CID 55138849
[(2R)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol
CID 41112085
[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol
CID 22590117
N-methyl-1-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanamine
CID 62586356
4-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 94582480
[4-methyl-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-2-yl]methanamine
CID 80506211
4-(2-ethylpiperidin-1-yl)-1,6-dimethylpyrazolo[5,4-d]pyrimidine
CID 136525360
4-[2-(2-bromoethyl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 80671545
N,N-dimethyl-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidine-2-carboxamide
CID 42933881
1-[(2R)-2-[(2S)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95345257
4-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 33379975

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-bromoethyl)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-[2-(2-bromoethyl)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine (CID 80671765) is 4-[2-(2-bromoethyl)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-[2-(2-bromoethyl)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-[2-(2-bromoethyl)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine is Cn1ncc2c(N3CCCCC3CCBr)ncnc21.
What is the InChIKey of 4-[2-(2-bromoethyl)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine?
The InChIKey is SVUNARUIWQBTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN5/c1-18-12-11(8-17-18)13(16-9-15-12)19-7-3-2-4-10(19)5-6-14/h8-10H,2-7H2,1H3.
What are the key properties of 4-[2-(2-bromoethyl)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine?
4-[2-(2-bromoethyl)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine has a molecular weight of 324.23 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-bromoethyl)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 80671765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).