5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-formylbenzenesulfonamide

C24H17BrN6O3S — CID 88585639

IUPAC5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-formylbenzenesulfonamide
SMILESNc1c(Br)c(-c2ccc(C=O)c(S(N)(=O)=O)c2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C24H17BrN6O3S/c25-21-22(15-6-7-17(13-32)20(10-15)35(27,33)34)30-24-18(12-29-31(24)23(21)26)16-8-9-19(28-11-16)14-4-2-1-3-5-14/h1-13H,26H2,(H2,27,33,34)
InChIKeyTWRRWGCSJHBANC-UHFFFAOYSA-N
MW549.41 g/mol
LogP3.93
Rot. Bonds5

About 5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-formylbenzenesulfonamide

5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-formylbenzenesulfonamide (PubChem CID 88585639) has the molecular formula C24H17BrN6O3S and a molecular weight of 549.41 g/mol. Its IUPAC name is 5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-formylbenzenesulfonamide.

Molecular Properties

Compound Name5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-formylbenzenesulfonamide
PubChem CID88585639
Molecular FormulaC24H17BrN6O3S
Molecular Weight549.41 g/mol
Exact Mass548.03
IUPAC Name5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-formylbenzenesulfonamide
SMILESNc1c(Br)c(-c2ccc(C=O)c(S(N)(=O)=O)c2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C24H17BrN6O3S/c25-21-22(15-6-7-17(13-32)20(10-15)35(27,33)34)30-24-18(12-29-31(24)23(21)26)16-8-9-19(28-11-16)14-4-2-1-3-5-14/h1-13H,26H2,(H2,27,33,34)
InChIKeyTWRRWGCSJHBANC-UHFFFAOYSA-N
XLogP3.93
TPSA146.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.41
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-formylbenzenesulfonamide?
The IUPAC name of 5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-formylbenzenesulfonamide (CID 88585639) is 5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-formylbenzenesulfonamide.
What is the SMILES notation for 5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-formylbenzenesulfonamide?
The canonical SMILES for 5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-formylbenzenesulfonamide is Nc1c(Br)c(-c2ccc(C=O)c(S(N)(=O)=O)c2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.
What is the InChIKey of 5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-formylbenzenesulfonamide?
The InChIKey is TWRRWGCSJHBANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrN6O3S/c25-21-22(15-6-7-17(13-32)20(10-15)35(27,33)34)30-24-18(12-29-31(24)23(21)26)16-8-9-19(28-11-16)14-4-2-1-3-5-14/h1-13H,26H2,(H2,27,33,34).
What are the key properties of 5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-formylbenzenesulfonamide?
5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-formylbenzenesulfonamide has a molecular weight of 549.41 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-formylbenzenesulfonamide is sourced from PubChem (CID 88585639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).