CID 89055333

C31H24BClN6O2 — CID 89055333

IUPAC—
SMILES[B]c1cnn2c(NCc3ccc(CNC(=O)c4c(-c5ccccc5)noc4C)cc3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C31H24BClN6O2/c1-19-28(29(38-41-19)22-7-3-2-4-8-22)31(40)35-17-21-13-11-20(12-14-21)16-34-27-15-26(23-9-5-6-10-25(23)33)37-30-24(32)18-36-39(27)30/h2-15,18,34H,16-17H2,1H3,(H,35,40)
InChIKeyDLOTYDFOHMOCJH-UHFFFAOYSA-N
MW558.84 g/mol
LogP5.35
Rot. Bonds8

About CID 89055333

CID 89055333 (PubChem CID 89055333) has the molecular formula C31H24BClN6O2 and a molecular weight of 558.84 g/mol.

Molecular Properties

Compound NameCID 89055333
PubChem CID89055333
Molecular FormulaC31H24BClN6O2
Molecular Weight558.84 g/mol
Exact Mass558.17
IUPAC Name—
SMILES[B]c1cnn2c(NCc3ccc(CNC(=O)c4c(-c5ccccc5)noc4C)cc3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C31H24BClN6O2/c1-19-28(29(38-41-19)22-7-3-2-4-8-22)31(40)35-17-21-13-11-20(12-14-21)16-34-27-15-26(23-9-5-6-10-25(23)33)37-30-24(32)18-36-39(27)30/h2-15,18,34H,16-17H2,1H3,(H,35,40)
InChIKeyDLOTYDFOHMOCJH-UHFFFAOYSA-N
XLogP5.35
TPSA97.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.84
LogP ≤ 55.35
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 89055259
CID 89055259
CID 89055264
CID 89055264
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N,5-dimethyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 21067912
3-(2-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 1009220
CID 89055374
CID 89055374
CID 89055741
CID 89055741
2-acetamido-N-[[4-[[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]benzamide
CID 70877169
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]acetamide
CID 21068332
N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2,4,6-trimethylbenzamide
CID 21067646
CID 89055981
CID 89055981
1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-(2,6-dimethylphenyl)urea
CID 21065852
3-(2-chlorophenyl)-N-[[6-(furan-3-yl)-3-pyridinyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 121196657

Frequently Asked Questions

What is the IUPAC name of CID 89055333?
The IUPAC name of CID 89055333 (CID 89055333) is not available.
What is the SMILES notation for CID 89055333?
The canonical SMILES for CID 89055333 is [B]c1cnn2c(NCc3ccc(CNC(=O)c4c(-c5ccccc5)noc4C)cc3)cc(-c3ccccc3Cl)nc12.
What is the InChIKey of CID 89055333?
The InChIKey is DLOTYDFOHMOCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24BClN6O2/c1-19-28(29(38-41-19)22-7-3-2-4-8-22)31(40)35-17-21-13-11-20(12-14-21)16-34-27-15-26(23-9-5-6-10-25(23)33)37-30-24(32)18-36-39(27)30/h2-15,18,34H,16-17H2,1H3,(H,35,40).
What are the key properties of CID 89055333?
CID 89055333 has a molecular weight of 558.84 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89055333 is sourced from PubChem (CID 89055333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).