CID 89129994

C21H20BN5O — CID 89129994

IUPAC—
SMILES[B]c1ccc(Nc2nc3cc(Oc4ccnc(CNC)c4)ccc3n2C)cc1
InChIInChI=1S/C21H20BN5O/c1-23-13-16-11-18(9-10-24-16)28-17-7-8-20-19(12-17)26-21(27(20)2)25-15-5-3-14(22)4-6-15/h3-12,23H,13H2,1-2H3,(H,25,26)
InChIKeyWTRUSPJUTMNXNW-UHFFFAOYSA-N
MW369.24 g/mol
LogP3.02
Rot. Bonds6

About CID 89129994

CID 89129994 (PubChem CID 89129994) has the molecular formula C21H20BN5O and a molecular weight of 369.24 g/mol.

Molecular Properties

Compound NameCID 89129994
PubChem CID89129994
Molecular FormulaC21H20BN5O
Molecular Weight369.24 g/mol
Exact Mass369.18
IUPAC Name—
SMILES[B]c1ccc(Nc2nc3cc(Oc4ccnc(CNC)c4)ccc3n2C)cc1
InChIInChI=1S/C21H20BN5O/c1-23-13-16-11-18(9-10-24-16)28-17-7-8-20-19(12-17)26-21(27(20)2)25-15-5-3-14(22)4-6-15/h3-12,23H,13H2,1-2H3,(H,25,26)
InChIKeyWTRUSPJUTMNXNW-UHFFFAOYSA-N
XLogP3.02
TPSA64.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 89129994 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 89129994?
The IUPAC name of CID 89129994 (CID 89129994) is not available.
What is the SMILES notation for CID 89129994?
The canonical SMILES for CID 89129994 is [B]c1ccc(Nc2nc3cc(Oc4ccnc(CNC)c4)ccc3n2C)cc1.
What is the InChIKey of CID 89129994?
The InChIKey is WTRUSPJUTMNXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BN5O/c1-23-13-16-11-18(9-10-24-16)28-17-7-8-20-19(12-17)26-21(27(20)2)25-15-5-3-14(22)4-6-15/h3-12,23H,13H2,1-2H3,(H,25,26).
What are the key properties of CID 89129994?
CID 89129994 has a molecular weight of 369.24 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89129994 is sourced from PubChem (CID 89129994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).