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

C14H12BrN5O2 — CID 56766489

IUPACmethyl 3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ncnc3c2c(Br)nn3C)c1
InChIInChI=1S/C14H12BrN5O2/c1-20-13-10(11(15)19-20)12(16-7-17-13)18-9-5-3-4-8(6-9)14(21)22-2/h3-7H,1-2H3,(H,16,17,18)
InChIKeyFDMOVUWIXCKTLD-UHFFFAOYSA-N
MW362.19 g/mol
LogP2.66
Rot. Bonds3

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

methyl 3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoate (PubChem CID 56766489) has the molecular formula C14H12BrN5O2 and a molecular weight of 362.19 g/mol. Its IUPAC name is methyl 3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoate
PubChem CID56766489
Molecular FormulaC14H12BrN5O2
Molecular Weight362.19 g/mol
Exact Mass361.02
IUPAC Namemethyl 3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ncnc3c2c(Br)nn3C)c1
InChIInChI=1S/C14H12BrN5O2/c1-20-13-10(11(15)19-20)12(16-7-17-13)18-9-5-3-4-8(6-9)14(21)22-2/h3-7H,1-2H3,(H,16,17,18)
InChIKeyFDMOVUWIXCKTLD-UHFFFAOYSA-N
XLogP2.66
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.19
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 3-[4-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-methylpropanoate
CID 133466618
methyl 3-[(6-fluoroquinazolin-4-yl)amino]benzoate
CID 110434578
N-(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydroisoquinolin-7-amine
CID 167910314
methyl 3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzoate
CID 110434452
methyl 3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 20997970
methyl 3-[[6-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate
CID 112866713
methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride
CID 18925071
4-[[6-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192985
methyl 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]benzoate
CID 112865845
methyl 4-(3-ethynylanilino)quinazoline-7-carboxylate;hydrochloride
CID 18925025
methyl 3-[[6-(2-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865380
methyl 3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzoate
CID 112859383

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoate?
The IUPAC name of methyl 3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoate (CID 56766489) is methyl 3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoate.
What is the SMILES notation for methyl 3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoate?
The canonical SMILES for methyl 3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoate is COC(=O)c1cccc(Nc2ncnc3c2c(Br)nn3C)c1.
What is the InChIKey of methyl 3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoate?
The InChIKey is FDMOVUWIXCKTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN5O2/c1-20-13-10(11(15)19-20)12(16-7-17-13)18-9-5-3-4-8(6-9)14(21)22-2/h3-7H,1-2H3,(H,16,17,18).
What are the key properties of methyl 3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoate?
methyl 3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoate has a molecular weight of 362.19 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 56766489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).