4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide

C20H17BrFN5O3S — CID 10255624

IUPAC4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide
SMILESO=S(=O)(NCCO)c1ccc(Nc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1
InChIInChI=1S/C20H17BrFN5O3S/c21-16-12-23-27-19(11-18(26-20(16)27)15-3-1-2-4-17(15)22)25-13-5-7-14(8-6-13)31(29,30)24-9-10-28/h1-8,11-12,24-25,28H,9-10H2
InChIKeyCFELWOLINQVSOW-UHFFFAOYSA-N
MW506.36 g/mol
LogP3.31
Rot. Bonds7

About 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide

4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide (PubChem CID 10255624) has the molecular formula C20H17BrFN5O3S and a molecular weight of 506.36 g/mol. Its IUPAC name is 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide
PubChem CID10255624
Molecular FormulaC20H17BrFN5O3S
Molecular Weight506.36 g/mol
Exact Mass505.02
IUPAC Name4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide
SMILESO=S(=O)(NCCO)c1ccc(Nc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1
InChIInChI=1S/C20H17BrFN5O3S/c21-16-12-23-27-19(11-18(26-20(16)27)15-3-1-2-4-17(15)22)25-13-5-7-14(8-6-13)31(29,30)24-9-10-28/h1-8,11-12,24-25,28H,9-10H2
InChIKeyCFELWOLINQVSOW-UHFFFAOYSA-N
XLogP3.31
TPSA108.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.36
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide?
The IUPAC name of 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide (CID 10255624) is 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide?
The canonical SMILES for 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide is O=S(=O)(NCCO)c1ccc(Nc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1.
What is the InChIKey of 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide?
The InChIKey is CFELWOLINQVSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFN5O3S/c21-16-12-23-27-19(11-18(26-20(16)27)15-3-1-2-4-17(15)22)25-13-5-7-14(8-6-13)31(29,30)24-9-10-28/h1-8,11-12,24-25,28H,9-10H2.
What are the key properties of 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide?
4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide has a molecular weight of 506.36 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide is sourced from PubChem (CID 10255624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).