CID 89365760

C26H21BClN5O3S — CID 89365760

IUPAC—
SMILES[B]c1cnn2c(NCCNS(=O)(=O)c3ccc(Oc4ccccc4)cc3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C26H21BClN5O3S/c27-22-17-30-33-25(16-24(32-26(22)33)21-8-4-5-9-23(21)28)29-14-15-31-37(34,35)20-12-10-19(11-13-20)36-18-6-2-1-3-7-18/h1-13,16-17,29,31H,14-15H2
InChIKeyYZHOOTUBQKHHHD-UHFFFAOYSA-N
MW529.82 g/mol
LogP4.03
Rot. Bonds9

About CID 89365760

CID 89365760 (PubChem CID 89365760) has the molecular formula C26H21BClN5O3S and a molecular weight of 529.82 g/mol.

Molecular Properties

Compound NameCID 89365760
PubChem CID89365760
Molecular FormulaC26H21BClN5O3S
Molecular Weight529.82 g/mol
Exact Mass529.11
IUPAC Name—
SMILES[B]c1cnn2c(NCCNS(=O)(=O)c3ccc(Oc4ccccc4)cc3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C26H21BClN5O3S/c27-22-17-30-33-25(16-24(32-26(22)33)21-8-4-5-9-23(21)28)29-14-15-31-37(34,35)20-12-10-19(11-13-20)36-18-6-2-1-3-7-18/h1-13,16-17,29,31H,14-15H2
InChIKeyYZHOOTUBQKHHHD-UHFFFAOYSA-N
XLogP4.03
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.82
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 89055853
CID 89055853
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-4-phenoxybenzenesulfonamide
CID 21067880
CID 89055860
CID 89055860
CID 89055813
CID 89055813
N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-methylbenzenesulfonamide
CID 21067490
CID 89055508
CID 89055508
CID 89297950
CID 89297950
2-bromo-N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzenesulfonamide
CID 21065731
N-[2-[[5-(2-hydroxyphenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-phenylbenzenesulfonamide
CID 163872773
CID 89055430
CID 89055430
N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-phenoxybenzamide
CID 21067495
CID 89055906
CID 89055906

Frequently Asked Questions

What is the IUPAC name of CID 89365760?
The IUPAC name of CID 89365760 (CID 89365760) is not available.
What is the SMILES notation for CID 89365760?
The canonical SMILES for CID 89365760 is [B]c1cnn2c(NCCNS(=O)(=O)c3ccc(Oc4ccccc4)cc3)cc(-c3ccccc3Cl)nc12.
What is the InChIKey of CID 89365760?
The InChIKey is YZHOOTUBQKHHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BClN5O3S/c27-22-17-30-33-25(16-24(32-26(22)33)21-8-4-5-9-23(21)28)29-14-15-31-37(34,35)20-12-10-19(11-13-20)36-18-6-2-1-3-7-18/h1-13,16-17,29,31H,14-15H2.
What are the key properties of CID 89365760?
CID 89365760 has a molecular weight of 529.82 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89365760 is sourced from PubChem (CID 89365760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).