4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(pyridin-3-ylmethyl)benzenesulfonamide

C24H19BrN6O2S — CID 10007325

IUPAC4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1cccnc1)c1ccc(Nc2cc(-c3ccccc3)nc3c(Br)cnn23)cc1
InChIInChI=1S/C24H19BrN6O2S/c25-21-16-27-31-23(13-22(30-24(21)31)18-6-2-1-3-7-18)29-19-8-10-20(11-9-19)34(32,33)28-15-17-5-4-12-26-14-17/h1-14,16,28-29H,15H2
InChIKeyLKHBMJMMPDLDJA-UHFFFAOYSA-N
MW535.43 g/mol
LogP4.78
Rot. Bonds7

About 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(pyridin-3-ylmethyl)benzenesulfonamide

4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(pyridin-3-ylmethyl)benzenesulfonamide (PubChem CID 10007325) has the molecular formula C24H19BrN6O2S and a molecular weight of 535.43 g/mol. Its IUPAC name is 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(pyridin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(pyridin-3-ylmethyl)benzenesulfonamide
PubChem CID10007325
Molecular FormulaC24H19BrN6O2S
Molecular Weight535.43 g/mol
Exact Mass534.05
IUPAC Name4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1cccnc1)c1ccc(Nc2cc(-c3ccccc3)nc3c(Br)cnn23)cc1
InChIInChI=1S/C24H19BrN6O2S/c25-21-16-27-31-23(13-22(30-24(21)31)18-6-2-1-3-7-18)29-19-8-10-20(11-9-19)34(32,33)28-15-17-5-4-12-26-14-17/h1-14,16,28-29H,15H2
InChIKeyLKHBMJMMPDLDJA-UHFFFAOYSA-N
XLogP4.78
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.43
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(pyridin-3-ylmethyl)benzenesulfonamide (CID 10007325) is 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(pyridin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(pyridin-3-ylmethyl)benzenesulfonamide is O=S(=O)(NCc1cccnc1)c1ccc(Nc2cc(-c3ccccc3)nc3c(Br)cnn23)cc1.
What is the InChIKey of 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The InChIKey is LKHBMJMMPDLDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN6O2S/c25-21-16-27-31-23(13-22(30-24(21)31)18-6-2-1-3-7-18)29-19-8-10-20(11-9-19)34(32,33)28-15-17-5-4-12-26-14-17/h1-14,16,28-29H,15H2.
What are the key properties of 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(pyridin-3-ylmethyl)benzenesulfonamide?
4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(pyridin-3-ylmethyl)benzenesulfonamide has a molecular weight of 535.43 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(pyridin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 10007325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).