CID 89056181

C17H15BN6O — CID 89056181

IUPAC—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(NCc3ccco3)nc12
InChIInChI=1S/C17H15BN6O/c18-14-11-22-24-16(21-9-12-3-1-5-19-8-12)7-15(23-17(14)24)20-10-13-4-2-6-25-13/h1-8,11,21H,9-10H2,(H,20,23)
InChIKeyOUWWSHXRJPGPBZ-UHFFFAOYSA-N
MW330.16 g/mol
LogP1.74
Rot. Bonds6

About CID 89056181

CID 89056181 (PubChem CID 89056181) has the molecular formula C17H15BN6O and a molecular weight of 330.16 g/mol.

Molecular Properties

Compound NameCID 89056181
PubChem CID89056181
Molecular FormulaC17H15BN6O
Molecular Weight330.16 g/mol
Exact Mass330.14
IUPAC Name—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(NCc3ccco3)nc12
InChIInChI=1S/C17H15BN6O/c18-14-11-22-24-16(21-9-12-3-1-5-19-8-12)7-15(23-17(14)24)20-10-13-4-2-6-25-13/h1-8,11,21H,9-10H2,(H,20,23)
InChIKeyOUWWSHXRJPGPBZ-UHFFFAOYSA-N
XLogP1.74
TPSA80.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.16
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 89056124
CID 89056124
CID 89057786
CID 89057786
CID 89056168
CID 89056168
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CID 89333624
CID 89333624
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CID 53369783
(2R)-2-amino-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethanol
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CID 163608231

Frequently Asked Questions

What is the IUPAC name of CID 89056181?
The IUPAC name of CID 89056181 (CID 89056181) is not available.
What is the SMILES notation for CID 89056181?
The canonical SMILES for CID 89056181 is [B]c1cnn2c(NCc3cccnc3)cc(NCc3ccco3)nc12.
What is the InChIKey of CID 89056181?
The InChIKey is OUWWSHXRJPGPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BN6O/c18-14-11-22-24-16(21-9-12-3-1-5-19-8-12)7-15(23-17(14)24)20-10-13-4-2-6-25-13/h1-8,11,21H,9-10H2,(H,20,23).
What are the key properties of CID 89056181?
CID 89056181 has a molecular weight of 330.16 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89056181 is sourced from PubChem (CID 89056181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).