CID 89371651

C15H16BN5 — CID 89371651

IUPAC—
SMILES[B]c1nc(N)nc2c1ccn2Cc1ncc(C)c(C)c1C
InChIInChI=1S/C15H16BN5/c1-8-6-18-12(10(3)9(8)2)7-21-5-4-11-13(16)19-15(17)20-14(11)21/h4-6H,7H2,1-3H3,(H2,17,19,20)
InChIKeyBKUUWPGSGJSORI-UHFFFAOYSA-N
MW277.14 g/mol
LogP1.18
Rot. Bonds2

About CID 89371651

CID 89371651 (PubChem CID 89371651) has the molecular formula C15H16BN5 and a molecular weight of 277.14 g/mol.

Molecular Properties

Compound NameCID 89371651
PubChem CID89371651
Molecular FormulaC15H16BN5
Molecular Weight277.14 g/mol
Exact Mass277.15
IUPAC Name—
SMILES[B]c1nc(N)nc2c1ccn2Cc1ncc(C)c(C)c1C
InChIInChI=1S/C15H16BN5/c1-8-6-18-12(10(3)9(8)2)7-21-5-4-11-13(16)19-15(17)20-14(11)21/h4-6H,7H2,1-3H3,(H2,17,19,20)
InChIKeyBKUUWPGSGJSORI-UHFFFAOYSA-N
XLogP1.18
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.14
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 89371651 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 89371651?
The IUPAC name of CID 89371651 (CID 89371651) is not available.
What is the SMILES notation for CID 89371651?
The canonical SMILES for CID 89371651 is [B]c1nc(N)nc2c1ccn2Cc1ncc(C)c(C)c1C.
What is the InChIKey of CID 89371651?
The InChIKey is BKUUWPGSGJSORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BN5/c1-8-6-18-12(10(3)9(8)2)7-21-5-4-11-13(16)19-15(17)20-14(11)21/h4-6H,7H2,1-3H3,(H2,17,19,20).
What are the key properties of CID 89371651?
CID 89371651 has a molecular weight of 277.14 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89371651 is sourced from PubChem (CID 89371651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).