ethyl 2-[4-[4-[(4-bromophenyl)sulfonylamino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate

C21H19BrN6O4S — CID 71539940

IUPACethyl 2-[4-[4-[(4-bromophenyl)sulfonylamino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c(Nc3ccc(NS(=O)(=O)c4ccc(Br)cc4)cc3)ncnc21
InChIInChI=1S/C21H19BrN6O4S/c1-2-32-19(29)12-28-21-18(11-25-28)20(23-13-24-21)26-15-5-7-16(8-6-15)27-33(30,31)17-9-3-14(22)4-10-17/h3-11,13,27H,2,12H2,1H3,(H,23,24,26)
InChIKeyMEXYYRFHLPOBGE-UHFFFAOYSA-N
MW531.39 g/mol
LogP3.70
Rot. Bonds8

About ethyl 2-[4-[4-[(4-bromophenyl)sulfonylamino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate

ethyl 2-[4-[4-[(4-bromophenyl)sulfonylamino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate (PubChem CID 71539940) has the molecular formula C21H19BrN6O4S and a molecular weight of 531.39 g/mol. Its IUPAC name is ethyl 2-[4-[4-[(4-bromophenyl)sulfonylamino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-[(4-bromophenyl)sulfonylamino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
PubChem CID71539940
Molecular FormulaC21H19BrN6O4S
Molecular Weight531.39 g/mol
Exact Mass530.04
IUPAC Nameethyl 2-[4-[4-[(4-bromophenyl)sulfonylamino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c(Nc3ccc(NS(=O)(=O)c4ccc(Br)cc4)cc3)ncnc21
InChIInChI=1S/C21H19BrN6O4S/c1-2-32-19(29)12-28-21-18(11-25-28)20(23-13-24-21)26-15-5-7-16(8-6-15)27-33(30,31)17-9-3-14(22)4-10-17/h3-11,13,27H,2,12H2,1H3,(H,23,24,26)
InChIKeyMEXYYRFHLPOBGE-UHFFFAOYSA-N
XLogP3.70
TPSA128.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.39
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[(4-bromophenyl)sulfonylamino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[4-[(4-bromophenyl)sulfonylamino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate (CID 71539940) is ethyl 2-[4-[4-[(4-bromophenyl)sulfonylamino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-[(4-bromophenyl)sulfonylamino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[4-[(4-bromophenyl)sulfonylamino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate is CCOC(=O)Cn1ncc2c(Nc3ccc(NS(=O)(=O)c4ccc(Br)cc4)cc3)ncnc21.
What is the InChIKey of ethyl 2-[4-[4-[(4-bromophenyl)sulfonylamino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
The InChIKey is MEXYYRFHLPOBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN6O4S/c1-2-32-19(29)12-28-21-18(11-25-28)20(23-13-24-21)26-15-5-7-16(8-6-15)27-33(30,31)17-9-3-14(22)4-10-17/h3-11,13,27H,2,12H2,1H3,(H,23,24,26).
What are the key properties of ethyl 2-[4-[4-[(4-bromophenyl)sulfonylamino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate?
ethyl 2-[4-[4-[(4-bromophenyl)sulfonylamino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate has a molecular weight of 531.39 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-[(4-bromophenyl)sulfonylamino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate is sourced from PubChem (CID 71539940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).