CID 89298101

C23H21BCl2N6O2S — CID 89298101

IUPAC—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(C3CCCN(S(=O)(=O)c4c(Cl)cccc4Cl)C3)nc12
InChIInChI=1S/C23H21BCl2N6O2S/c24-17-13-29-32-21(28-12-15-4-2-8-27-11-15)10-20(30-23(17)32)16-5-3-9-31(14-16)35(33,34)22-18(25)6-1-7-19(22)26/h1-2,4,6-8,10-11,13,16,28H,3,5,9,12,14H2
InChIKeyYLJPZTPDKAHDLW-UHFFFAOYSA-N
MW527.25 g/mol
LogP3.41
Rot. Bonds6

About CID 89298101

CID 89298101 (PubChem CID 89298101) has the molecular formula C23H21BCl2N6O2S and a molecular weight of 527.25 g/mol.

Molecular Properties

Compound NameCID 89298101
PubChem CID89298101
Molecular FormulaC23H21BCl2N6O2S
Molecular Weight527.25 g/mol
Exact Mass526.09
IUPAC Name—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(C3CCCN(S(=O)(=O)c4c(Cl)cccc4Cl)C3)nc12
InChIInChI=1S/C23H21BCl2N6O2S/c24-17-13-29-32-21(28-12-15-4-2-8-27-11-15)10-20(30-23(17)32)16-5-3-9-31(14-16)35(33,34)22-18(25)6-1-7-19(22)26/h1-2,4,6-8,10-11,13,16,28H,3,5,9,12,14H2
InChIKeyYLJPZTPDKAHDLW-UHFFFAOYSA-N
XLogP3.41
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.25
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze CID 89298101 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 89298101?
The IUPAC name of CID 89298101 (CID 89298101) is not available.
What is the SMILES notation for CID 89298101?
The canonical SMILES for CID 89298101 is [B]c1cnn2c(NCc3cccnc3)cc(C3CCCN(S(=O)(=O)c4c(Cl)cccc4Cl)C3)nc12.
What is the InChIKey of CID 89298101?
The InChIKey is YLJPZTPDKAHDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BCl2N6O2S/c24-17-13-29-32-21(28-12-15-4-2-8-27-11-15)10-20(30-23(17)32)16-5-3-9-31(14-16)35(33,34)22-18(25)6-1-7-19(22)26/h1-2,4,6-8,10-11,13,16,28H,3,5,9,12,14H2.
What are the key properties of CID 89298101?
CID 89298101 has a molecular weight of 527.25 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89298101 is sourced from PubChem (CID 89298101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).