methyl 2-[[4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylamino]acetate

C21H18BrN5O4S — CID 10369270

IUPACmethyl 2-[[4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylamino]acetate
SMILESCOC(=O)CNS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3)nc3c(Br)cnn23)cc1
InChIInChI=1S/C21H18BrN5O4S/c1-31-20(28)13-24-32(29,30)16-9-7-15(8-10-16)25-19-11-18(14-5-3-2-4-6-14)26-21-17(22)12-23-27(19)21/h2-12,24-25H,13H2,1H3
InChIKeyZMKAZKIWDLXPDW-UHFFFAOYSA-N
MW516.38 g/mol
LogP3.35
Rot. Bonds7

About methyl 2-[[4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylamino]acetate

methyl 2-[[4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylamino]acetate (PubChem CID 10369270) has the molecular formula C21H18BrN5O4S and a molecular weight of 516.38 g/mol. Its IUPAC name is methyl 2-[[4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylamino]acetate
PubChem CID10369270
Molecular FormulaC21H18BrN5O4S
Molecular Weight516.38 g/mol
Exact Mass515.03
IUPAC Namemethyl 2-[[4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylamino]acetate
SMILESCOC(=O)CNS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3)nc3c(Br)cnn23)cc1
InChIInChI=1S/C21H18BrN5O4S/c1-31-20(28)13-24-32(29,30)16-9-7-15(8-10-16)25-19-11-18(14-5-3-2-4-6-14)26-21-17(22)12-23-27(19)21/h2-12,24-25H,13H2,1H3
InChIKeyZMKAZKIWDLXPDW-UHFFFAOYSA-N
XLogP3.35
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.38
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylamino]acetate?
The IUPAC name of methyl 2-[[4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylamino]acetate (CID 10369270) is methyl 2-[[4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylamino]acetate.
What is the SMILES notation for methyl 2-[[4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylamino]acetate?
The canonical SMILES for methyl 2-[[4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylamino]acetate is COC(=O)CNS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3)nc3c(Br)cnn23)cc1.
What is the InChIKey of methyl 2-[[4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylamino]acetate?
The InChIKey is ZMKAZKIWDLXPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN5O4S/c1-31-20(28)13-24-32(29,30)16-9-7-15(8-10-16)25-19-11-18(14-5-3-2-4-6-14)26-21-17(22)12-23-27(19)21/h2-12,24-25H,13H2,1H3.
What are the key properties of methyl 2-[[4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylamino]acetate?
methyl 2-[[4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylamino]acetate has a molecular weight of 516.38 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfonylamino]acetate is sourced from PubChem (CID 10369270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).