CID 89055906

C26H21BClN5O3S — CID 89055906

IUPAC—
SMILES[B]c1cnn2c(NCc3cccc(NS(=O)(=O)c4cccc(OC)c4)c3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C26H21BClN5O3S/c1-36-19-8-5-9-20(13-19)37(34,35)32-18-7-4-6-17(12-18)15-29-25-14-24(21-10-2-3-11-23(21)28)31-26-22(27)16-30-33(25)26/h2-14,16,29,32H,15H2,1H3
InChIKeyATAHCCDXTXVRDB-UHFFFAOYSA-N
MW529.82 g/mol
LogP4.26
Rot. Bonds8

About CID 89055906

CID 89055906 (PubChem CID 89055906) has the molecular formula C26H21BClN5O3S and a molecular weight of 529.82 g/mol.

Molecular Properties

Compound NameCID 89055906
PubChem CID89055906
Molecular FormulaC26H21BClN5O3S
Molecular Weight529.82 g/mol
Exact Mass529.11
IUPAC Name—
SMILES[B]c1cnn2c(NCc3cccc(NS(=O)(=O)c4cccc(OC)c4)c3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C26H21BClN5O3S/c1-36-19-8-5-9-20(13-19)37(34,35)32-18-7-4-6-17(12-18)15-29-25-14-24(21-10-2-3-11-23(21)28)31-26-22(27)16-30-33(25)26/h2-14,16,29,32H,15H2,1H3
InChIKeyATAHCCDXTXVRDB-UHFFFAOYSA-N
XLogP4.26
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.82
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 136607112
CID 136607112
CID 89055508
CID 89055508
N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-methoxybenzenesulfonamide
CID 21068213
CID 89055981
CID 89055981
CID 89055741
CID 89055741
N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-methylbenzenesulfonamide
CID 21068196
N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-methoxybenzamide
CID 21067591
CID 89055853
CID 89055853
N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]naphthalene-2-sulfonamide
CID 21068357
CID 89055813
CID 89055813
N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]benzenesulfonamide
CID 21067720
N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-methylbenzenesulfonamide
CID 21068214

Frequently Asked Questions

What is the IUPAC name of CID 89055906?
The IUPAC name of CID 89055906 (CID 89055906) is not available.
What is the SMILES notation for CID 89055906?
The canonical SMILES for CID 89055906 is [B]c1cnn2c(NCc3cccc(NS(=O)(=O)c4cccc(OC)c4)c3)cc(-c3ccccc3Cl)nc12.
What is the InChIKey of CID 89055906?
The InChIKey is ATAHCCDXTXVRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BClN5O3S/c1-36-19-8-5-9-20(13-19)37(34,35)32-18-7-4-6-17(12-18)15-29-25-14-24(21-10-2-3-11-23(21)28)31-26-22(27)16-30-33(25)26/h2-14,16,29,32H,15H2,1H3.
What are the key properties of CID 89055906?
CID 89055906 has a molecular weight of 529.82 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89055906 is sourced from PubChem (CID 89055906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).