[(2S)-1-[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol

C18H20BrN5O3S — CID 10389800

IUPAC[(2S)-1-[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
SMILESCS(=O)(=O)c1ccc(Nc2cc(N3CCC[C@H]3CO)nc3c(Br)cnn23)cc1
InChIInChI=1S/C18H20BrN5O3S/c1-28(26,27)14-6-4-12(5-7-14)21-17-9-16(23-8-2-3-13(23)11-25)22-18-15(19)10-20-24(17)18/h4-7,9-10,13,21,25H,2-3,8,11H2,1H3/t13-/m0/s1
InChIKeyXAPWGSGFPFOWMV-ZDUSSCGKSA-N
MW466.36 g/mol
LogP2.60
Rot. Bonds5

About [(2S)-1-[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol (PubChem CID 10389800) has the molecular formula C18H20BrN5O3S and a molecular weight of 466.36 g/mol. Its IUPAC name is [(2S)-1-[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
PubChem CID10389800
Molecular FormulaC18H20BrN5O3S
Molecular Weight466.36 g/mol
Exact Mass465.05
IUPAC Name[(2S)-1-[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
SMILESCS(=O)(=O)c1ccc(Nc2cc(N3CCC[C@H]3CO)nc3c(Br)cnn23)cc1
InChIInChI=1S/C18H20BrN5O3S/c1-28(26,27)14-6-4-12(5-7-14)21-17-9-16(23-8-2-3-13(23)11-25)22-18-15(19)10-20-24(17)18/h4-7,9-10,13,21,25H,2-3,8,11H2,1H3/t13-/m0/s1
InChIKeyXAPWGSGFPFOWMV-ZDUSSCGKSA-N
XLogP2.60
TPSA99.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.36
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol (CID 10389800) is [(2S)-1-[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol is CS(=O)(=O)c1ccc(Nc2cc(N3CCC[C@H]3CO)nc3c(Br)cnn23)cc1.
What is the InChIKey of [(2S)-1-[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?
The InChIKey is XAPWGSGFPFOWMV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20BrN5O3S/c1-28(26,27)14-6-4-12(5-7-14)21-17-9-16(23-8-2-3-13(23)11-25)22-18-15(19)10-20-24(17)18/h4-7,9-10,13,21,25H,2-3,8,11H2,1H3/t13-/m0/s1.
What are the key properties of [(2S)-1-[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol has a molecular weight of 466.36 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3-bromo-7-(4-methylsulfonylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 10389800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).