CID 89256954

C19H24BClN6 — CID 89256954

IUPAC—
SMILES[B]c1cnc(N2CCC(C3CCN(c4nc(C)ncc4Cl)CC3)CC2)nc1
InChIInChI=1S/C19H24BClN6/c1-13-22-12-17(21)18(25-13)26-6-2-14(3-7-26)15-4-8-27(9-5-15)19-23-10-16(20)11-24-19/h10-12,14-15H,2-9H2,1H3
InChIKeyQXIHTJJCGDJKPU-UHFFFAOYSA-N
MW382.71 g/mol
LogP2.16
Rot. Bonds3

About CID 89256954

CID 89256954 (PubChem CID 89256954) has the molecular formula C19H24BClN6 and a molecular weight of 382.71 g/mol.

Molecular Properties

Compound NameCID 89256954
PubChem CID89256954
Molecular FormulaC19H24BClN6
Molecular Weight382.71 g/mol
Exact Mass382.18
IUPAC Name—
SMILES[B]c1cnc(N2CCC(C3CCN(c4nc(C)ncc4Cl)CC3)CC2)nc1
InChIInChI=1S/C19H24BClN6/c1-13-22-12-17(21)18(25-13)26-6-2-14(3-7-26)15-4-8-27(9-5-15)19-23-10-16(20)11-24-19/h10-12,14-15H,2-9H2,1H3
InChIKeyQXIHTJJCGDJKPU-UHFFFAOYSA-N
XLogP2.16
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.71
LogP ≤ 52.16
H-Bond Donors ≤ 50
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 89256954?
The IUPAC name of CID 89256954 (CID 89256954) is not available.
What is the SMILES notation for CID 89256954?
The canonical SMILES for CID 89256954 is [B]c1cnc(N2CCC(C3CCN(c4nc(C)ncc4Cl)CC3)CC2)nc1.
What is the InChIKey of CID 89256954?
The InChIKey is QXIHTJJCGDJKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BClN6/c1-13-22-12-17(21)18(25-13)26-6-2-14(3-7-26)15-4-8-27(9-5-15)19-23-10-16(20)11-24-19/h10-12,14-15H,2-9H2,1H3.
What are the key properties of CID 89256954?
CID 89256954 has a molecular weight of 382.71 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89256954 is sourced from PubChem (CID 89256954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).