CID 89055981

C23H22BClN6O — CID 89055981

IUPAC—
SMILES[B]c1cnn2c(NCc3cccc(NC(=O)NC(C)C)c3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C23H22BClN6O/c1-14(2)28-23(32)29-16-7-5-6-15(10-16)12-26-21-11-20(17-8-3-4-9-19(17)25)30-22-18(24)13-27-31(21)22/h3-11,13-14,26H,12H2,1-2H3,(H2,28,29,32)
InChIKeyYRTUYOFUELAENB-UHFFFAOYSA-N
MW444.74 g/mol
LogP3.99
Rot. Bonds6

About CID 89055981

CID 89055981 (PubChem CID 89055981) has the molecular formula C23H22BClN6O and a molecular weight of 444.74 g/mol.

Molecular Properties

Compound NameCID 89055981
PubChem CID89055981
Molecular FormulaC23H22BClN6O
Molecular Weight444.74 g/mol
Exact Mass444.16
IUPAC Name—
SMILES[B]c1cnn2c(NCc3cccc(NC(=O)NC(C)C)c3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C23H22BClN6O/c1-14(2)28-23(32)29-16-7-5-6-15(10-16)12-26-21-11-20(17-8-3-4-9-19(17)25)30-22-18(24)13-27-31(21)22/h3-11,13-14,26H,12H2,1-2H3,(H2,28,29,32)
InChIKeyYRTUYOFUELAENB-UHFFFAOYSA-N
XLogP3.99
TPSA83.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.74
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89055981?
The IUPAC name of CID 89055981 (CID 89055981) is not available.
What is the SMILES notation for CID 89055981?
The canonical SMILES for CID 89055981 is [B]c1cnn2c(NCc3cccc(NC(=O)NC(C)C)c3)cc(-c3ccccc3Cl)nc12.
What is the InChIKey of CID 89055981?
The InChIKey is YRTUYOFUELAENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BClN6O/c1-14(2)28-23(32)29-16-7-5-6-15(10-16)12-26-21-11-20(17-8-3-4-9-19(17)25)30-22-18(24)13-27-31(21)22/h3-11,13-14,26H,12H2,1-2H3,(H2,28,29,32).
What are the key properties of CID 89055981?
CID 89055981 has a molecular weight of 444.74 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89055981 is sourced from PubChem (CID 89055981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).