CID 89057854

C20H19BN6 — CID 89057854

IUPAC—
SMILES[B]c1cnn2c(NCc3ccc(N(C)C)nc3)cc(-c3ccccc3)nc12
InChIInChI=1S/C20H19BN6/c1-26(2)18-9-8-14(11-22-18)12-23-19-10-17(15-6-4-3-5-7-15)25-20-16(21)13-24-27(19)20/h3-11,13,23H,12H2,1-2H3
InChIKeyIDFWWKVEARZTNV-UHFFFAOYSA-N
MW354.23 g/mol
LogP2.26
Rot. Bonds5

About CID 89057854

CID 89057854 (PubChem CID 89057854) has the molecular formula C20H19BN6 and a molecular weight of 354.23 g/mol.

Molecular Properties

Compound NameCID 89057854
PubChem CID89057854
Molecular FormulaC20H19BN6
Molecular Weight354.23 g/mol
Exact Mass354.18
IUPAC Name—
SMILES[B]c1cnn2c(NCc3ccc(N(C)C)nc3)cc(-c3ccccc3)nc12
InChIInChI=1S/C20H19BN6/c1-26(2)18-9-8-14(11-22-18)12-23-19-10-17(15-6-4-3-5-7-15)25-20-16(21)13-24-27(19)20/h3-11,13,23H,12H2,1-2H3
InChIKeyIDFWWKVEARZTNV-UHFFFAOYSA-N
XLogP2.26
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 89057854?
The IUPAC name of CID 89057854 (CID 89057854) is not available.
What is the SMILES notation for CID 89057854?
The canonical SMILES for CID 89057854 is [B]c1cnn2c(NCc3ccc(N(C)C)nc3)cc(-c3ccccc3)nc12.
What is the InChIKey of CID 89057854?
The InChIKey is IDFWWKVEARZTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BN6/c1-26(2)18-9-8-14(11-22-18)12-23-19-10-17(15-6-4-3-5-7-15)25-20-16(21)13-24-27(19)20/h3-11,13,23H,12H2,1-2H3.
What are the key properties of CID 89057854?
CID 89057854 has a molecular weight of 354.23 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89057854 is sourced from PubChem (CID 89057854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).