4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzenesulfonamide

C27H24BrN5O3S — CID 10053926

IUPAC4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzenesulfonamide
SMILESO=S(=O)(N[C@@H](CO)Cc1ccccc1)c1ccc(Nc2cc(-c3ccccc3)nc3c(Br)cnn23)cc1
InChIInChI=1S/C27H24BrN5O3S/c28-24-17-29-33-26(16-25(31-27(24)33)20-9-5-2-6-10-20)30-21-11-13-23(14-12-21)37(35,36)32-22(18-34)15-19-7-3-1-4-8-19/h1-14,16-17,22,30,32,34H,15,18H2/t22-/m1/s1
InChIKeyCTPUKHWYALWHFR-JOCHJYFZSA-N
MW578.49 g/mol
LogP4.78
Rot. Bonds9

About 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzenesulfonamide

4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzenesulfonamide (PubChem CID 10053926) has the molecular formula C27H24BrN5O3S and a molecular weight of 578.49 g/mol. Its IUPAC name is 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzenesulfonamide
PubChem CID10053926
Molecular FormulaC27H24BrN5O3S
Molecular Weight578.49 g/mol
Exact Mass577.08
IUPAC Name4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzenesulfonamide
SMILESO=S(=O)(N[C@@H](CO)Cc1ccccc1)c1ccc(Nc2cc(-c3ccccc3)nc3c(Br)cnn23)cc1
InChIInChI=1S/C27H24BrN5O3S/c28-24-17-29-33-26(16-25(31-27(24)33)20-9-5-2-6-10-20)30-21-11-13-23(14-12-21)37(35,36)32-22(18-34)15-19-7-3-1-4-8-19/h1-14,16-17,22,30,32,34H,15,18H2/t22-/m1/s1
InChIKeyCTPUKHWYALWHFR-JOCHJYFZSA-N
XLogP4.78
TPSA108.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.49
LogP ≤ 54.78
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-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzenesulfonamide?
The IUPAC name of 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzenesulfonamide (CID 10053926) is 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzenesulfonamide is O=S(=O)(N[C@@H](CO)Cc1ccccc1)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-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzenesulfonamide?
The InChIKey is CTPUKHWYALWHFR-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H24BrN5O3S/c28-24-17-29-33-26(16-25(31-27(24)33)20-9-5-2-6-10-20)30-21-11-13-23(14-12-21)37(35,36)32-22(18-34)15-19-7-3-1-4-8-19/h1-14,16-17,22,30,32,34H,15,18H2/t22-/m1/s1.
What are the key properties of 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzenesulfonamide?
4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzenesulfonamide has a molecular weight of 578.49 g/mol, XLogP of 4.78, 9 rotatable bonds, 3 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-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 10053926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).