2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-(3,5-dimethoxyphenyl)ethanol

C16H18BrN5O3 — CID 133307922

IUPAC2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-(3,5-dimethoxyphenyl)ethanol
SMILESCOc1cc(OC)cc(C(O)CNc2ncnc3c2c(Br)nn3C)c1
InChIInChI=1S/C16H18BrN5O3/c1-22-16-13(14(17)21-22)15(19-8-20-16)18-7-12(23)9-4-10(24-2)6-11(5-9)25-3/h4-6,8,12,23H,7H2,1-3H3,(H,18,19,20)
InChIKeyXJSIUEWCOLGDBZ-UHFFFAOYSA-N
MW408.26 g/mol
LogP2.29
Rot. Bonds6

About 2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-(3,5-dimethoxyphenyl)ethanol

2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-(3,5-dimethoxyphenyl)ethanol (PubChem CID 133307922) has the molecular formula C16H18BrN5O3 and a molecular weight of 408.26 g/mol. Its IUPAC name is 2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-(3,5-dimethoxyphenyl)ethanol.

Molecular Properties

Compound Name2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-(3,5-dimethoxyphenyl)ethanol
PubChem CID133307922
Molecular FormulaC16H18BrN5O3
Molecular Weight408.26 g/mol
Exact Mass407.06
IUPAC Name2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-(3,5-dimethoxyphenyl)ethanol
SMILESCOc1cc(OC)cc(C(O)CNc2ncnc3c2c(Br)nn3C)c1
InChIInChI=1S/C16H18BrN5O3/c1-22-16-13(14(17)21-22)15(19-8-20-16)18-7-12(23)9-4-10(24-2)6-11(5-9)25-3/h4-6,8,12,23H,7H2,1-3H3,(H,18,19,20)
InChIKeyXJSIUEWCOLGDBZ-UHFFFAOYSA-N
XLogP2.29
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-(3,5-dimethoxyphenyl)ethanol with MolForge

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Related Compounds

2-[(5-bromopyrimidin-2-yl)amino]-1-(3,5-dimethoxyphenyl)ethanol
CID 133307863
3-bromo-N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 133356772
methyl 3-[4-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-methylpropanoate
CID 133466618
3-bromo-1-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 133312687
3-bromo-N-[1-(4-chlorophenyl)-3-methoxypropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 133380824
methyl 3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoate
CID 56766489
tert-butyl (2R)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-methylbutanoate
CID 133452961
4-chloro-5-[[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]amino]-2-methylpyridazin-3-one
CID 133307842
(1R)-1-(2,5-dimethoxyphenyl)-2-[(9-ethylpurin-6-yl)amino]ethanol
CID 100667164
3-bromo-N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 99803881
1-(3,5-dimethoxyphenyl)-2-[(3-nitro-2-pyridinyl)amino]ethanol
CID 133307479
2-[[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]amino]pyrimidine-5-carboxylic acid
CID 146134510

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-(3,5-dimethoxyphenyl)ethanol?
The IUPAC name of 2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-(3,5-dimethoxyphenyl)ethanol (CID 133307922) is 2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-(3,5-dimethoxyphenyl)ethanol.
What is the SMILES notation for 2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-(3,5-dimethoxyphenyl)ethanol?
The canonical SMILES for 2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-(3,5-dimethoxyphenyl)ethanol is COc1cc(OC)cc(C(O)CNc2ncnc3c2c(Br)nn3C)c1.
What is the InChIKey of 2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-(3,5-dimethoxyphenyl)ethanol?
The InChIKey is XJSIUEWCOLGDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5O3/c1-22-16-13(14(17)21-22)15(19-8-20-16)18-7-12(23)9-4-10(24-2)6-11(5-9)25-3/h4-6,8,12,23H,7H2,1-3H3,(H,18,19,20).
What are the key properties of 2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-(3,5-dimethoxyphenyl)ethanol?
2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-(3,5-dimethoxyphenyl)ethanol has a molecular weight of 408.26 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-(3,5-dimethoxyphenyl)ethanol is sourced from PubChem (CID 133307922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).