3-bromo-N-[1-(4-chlorophenyl)-3-methoxypropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

C16H17BrClN5O — CID 133380824

IUPAC3-bromo-N-[1-(4-chlorophenyl)-3-methoxypropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOCCC(Nc1ncnc2c1c(Br)nn2C)c1ccc(Cl)cc1
InChIInChI=1S/C16H17BrClN5O/c1-23-16-13(14(17)22-23)15(19-9-20-16)21-12(7-8-24-2)10-3-5-11(18)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,19,20,21)
InChIKeyVYNIHJXQNHJSKB-UHFFFAOYSA-N
MW410.70 g/mol
LogP3.97
Rot. Bonds6

About 3-bromo-N-[1-(4-chlorophenyl)-3-methoxypropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

3-bromo-N-[1-(4-chlorophenyl)-3-methoxypropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 133380824) has the molecular formula C16H17BrClN5O and a molecular weight of 410.70 g/mol. Its IUPAC name is 3-bromo-N-[1-(4-chlorophenyl)-3-methoxypropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-bromo-N-[1-(4-chlorophenyl)-3-methoxypropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID133380824
Molecular FormulaC16H17BrClN5O
Molecular Weight410.70 g/mol
Exact Mass409.03
IUPAC Name3-bromo-N-[1-(4-chlorophenyl)-3-methoxypropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOCCC(Nc1ncnc2c1c(Br)nn2C)c1ccc(Cl)cc1
InChIInChI=1S/C16H17BrClN5O/c1-23-16-13(14(17)22-23)15(19-9-20-16)21-12(7-8-24-2)10-3-5-11(18)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,19,20,21)
InChIKeyVYNIHJXQNHJSKB-UHFFFAOYSA-N
XLogP3.97
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.70
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-N-[(1R)-1-(2,4-difluorophenyl)butyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 96541124
3-chloro-N-[1-(4-chlorophenyl)-3-methoxypropyl]pyridin-2-amine
CID 133380821
5-bromo-N-[1-(4-chlorophenyl)-3-methoxypropyl]pyridin-2-amine
CID 133380785
3-bromo-N-[1-(2-methoxyethyl)piperidin-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 100671021
N-[1-(4-chlorophenyl)-3-methoxypropyl]-4,6-dimethylpyrimidin-2-amine
CID 133380840
3-bromo-N-[cyclobutyl(phenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 133286346
3-bromo-N-(1-cyclobutylethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 133417810
tert-butyl (2R)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-methylbutanoate
CID 133452961
3-bromo-N-[(3-fluorophenyl)-phenylmethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 133350456
3-bromo-1-methyl-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 133293084
2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-(3,5-dimethoxyphenyl)ethanol
CID 133307922
3-bromo-1-methyl-N-(3-methylsulfanylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 133305017

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(4-chlorophenyl)-3-methoxypropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-bromo-N-[1-(4-chlorophenyl)-3-methoxypropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 133380824) is 3-bromo-N-[1-(4-chlorophenyl)-3-methoxypropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-bromo-N-[1-(4-chlorophenyl)-3-methoxypropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-bromo-N-[1-(4-chlorophenyl)-3-methoxypropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is COCCC(Nc1ncnc2c1c(Br)nn2C)c1ccc(Cl)cc1.
What is the InChIKey of 3-bromo-N-[1-(4-chlorophenyl)-3-methoxypropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is VYNIHJXQNHJSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClN5O/c1-23-16-13(14(17)22-23)15(19-9-20-16)21-12(7-8-24-2)10-3-5-11(18)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,19,20,21).
What are the key properties of 3-bromo-N-[1-(4-chlorophenyl)-3-methoxypropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
3-bromo-N-[1-(4-chlorophenyl)-3-methoxypropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 410.70 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(4-chlorophenyl)-3-methoxypropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 133380824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).