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

C21H19BrFN5O3S — CID 70879540

IUPAC4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1
InChIInChI=1S/C21H19BrFN5O3S/c1-31-11-10-25-32(29,30)15-8-6-14(7-9-15)26-20-12-19(16-4-2-3-5-18(16)23)27-21-17(22)13-24-28(20)21/h2-9,12-13,25-26H,10-11H2,1H3
InChIKeyXAPFMKLGKCXNJR-UHFFFAOYSA-N
MW520.38 g/mol
LogP3.97
Rot. Bonds8

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

4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide (PubChem CID 70879540) has the molecular formula C21H19BrFN5O3S and a molecular weight of 520.38 g/mol. Its IUPAC name is 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide
PubChem CID70879540
Molecular FormulaC21H19BrFN5O3S
Molecular Weight520.38 g/mol
Exact Mass519.04
IUPAC Name4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1
InChIInChI=1S/C21H19BrFN5O3S/c1-31-11-10-25-32(29,30)15-8-6-14(7-9-15)26-20-12-19(16-4-2-3-5-18(16)23)27-21-17(22)13-24-28(20)21/h2-9,12-13,25-26H,10-11H2,1H3
InChIKeyXAPFMKLGKCXNJR-UHFFFAOYSA-N
XLogP3.97
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.38
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-methoxyethyl)benzenesulfonamide?
The IUPAC name of 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide (CID 70879540) is 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide?
The canonical SMILES for 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide is COCCNS(=O)(=O)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-methoxyethyl)benzenesulfonamide?
The InChIKey is XAPFMKLGKCXNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFN5O3S/c1-31-11-10-25-32(29,30)15-8-6-14(7-9-15)26-20-12-19(16-4-2-3-5-18(16)23)27-21-17(22)13-24-28(20)21/h2-9,12-13,25-26H,10-11H2,1H3.
What are the key properties of 4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide?
4-[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide has a molecular weight of 520.38 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 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-methoxyethyl)benzenesulfonamide is sourced from PubChem (CID 70879540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).