methyl 3-[4-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-methylpropanoate

C17H18BrN5O2 — CID 133466618

IUPACmethyl 3-[4-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1ccc(Nc2ncnc3c2c(Br)nn3C)cc1
InChIInChI=1S/C17H18BrN5O2/c1-10(17(24)25-3)8-11-4-6-12(7-5-11)21-15-13-14(18)22-23(2)16(13)20-9-19-15/h4-7,9-10H,8H2,1-3H3,(H,19,20,21)
InChIKeyVMZGNNMXBHSVDC-UHFFFAOYSA-N
MW404.27 g/mol
LogP3.22
Rot. Bonds5

About methyl 3-[4-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-methylpropanoate

methyl 3-[4-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-methylpropanoate (PubChem CID 133466618) has the molecular formula C17H18BrN5O2 and a molecular weight of 404.27 g/mol. Its IUPAC name is methyl 3-[4-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-methylpropanoate
PubChem CID133466618
Molecular FormulaC17H18BrN5O2
Molecular Weight404.27 g/mol
Exact Mass403.06
IUPAC Namemethyl 3-[4-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1ccc(Nc2ncnc3c2c(Br)nn3C)cc1
InChIInChI=1S/C17H18BrN5O2/c1-10(17(24)25-3)8-11-4-6-12(7-5-11)21-15-13-14(18)22-23(2)16(13)20-9-19-15/h4-7,9-10H,8H2,1-3H3,(H,19,20,21)
InChIKeyVMZGNNMXBHSVDC-UHFFFAOYSA-N
XLogP3.22
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[4-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-methylpropanoate with MolForge

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Related Compounds

methyl 3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoate
CID 56766489
methyl 3-[4-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-methylpropanoate
CID 133466614
methyl 3-[4-[(6-fluoroquinazolin-4-yl)amino]phenyl]-2-methylpropanoate
CID 133466647
N-(4-bromophenyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 110434878
3-bromo-N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 99803881
tert-butyl (2R)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-methylbutanoate
CID 133452961
methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate
CID 97184757
N-(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydroisoquinolin-7-amine
CID 167910314
2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-(3,5-dimethoxyphenyl)ethanol
CID 133307922
3-bromo-N-[1-(4-chlorophenyl)-3-methoxypropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 133380824
ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate
CID 143972030
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[4-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-methylpropanoate (CID 133466618) is methyl 3-[4-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[4-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[4-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-methylpropanoate is COC(=O)C(C)Cc1ccc(Nc2ncnc3c2c(Br)nn3C)cc1.
What is the InChIKey of methyl 3-[4-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-methylpropanoate?
The InChIKey is VMZGNNMXBHSVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O2/c1-10(17(24)25-3)8-11-4-6-12(7-5-11)21-15-13-14(18)22-23(2)16(13)20-9-19-15/h4-7,9-10H,8H2,1-3H3,(H,19,20,21).
What are the key properties of methyl 3-[4-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-methylpropanoate?
methyl 3-[4-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-methylpropanoate has a molecular weight of 404.27 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-methylpropanoate is sourced from PubChem (CID 133466618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).