CID 89365529

C18H16BN7 — CID 89365529

IUPAC—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(NCc3cccnc3)nc12
InChIInChI=1S/C18H16BN7/c19-15-12-24-26-17(23-11-14-4-2-6-21-9-14)7-16(25-18(15)26)22-10-13-3-1-5-20-8-13/h1-9,12,23H,10-11H2,(H,22,25)
InChIKeyNXEKJWKHOGWFEG-UHFFFAOYSA-N
MW341.19 g/mol
LogP1.54
Rot. Bonds6

About CID 89365529

CID 89365529 (PubChem CID 89365529) has the molecular formula C18H16BN7 and a molecular weight of 341.19 g/mol.

Molecular Properties

Compound NameCID 89365529
PubChem CID89365529
Molecular FormulaC18H16BN7
Molecular Weight341.19 g/mol
Exact Mass341.16
IUPAC Name—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(NCc3cccnc3)nc12
InChIInChI=1S/C18H16BN7/c19-15-12-24-26-17(23-11-14-4-2-6-21-9-14)7-16(25-18(15)26)22-10-13-3-1-5-20-8-13/h1-9,12,23H,10-11H2,(H,22,25)
InChIKeyNXEKJWKHOGWFEG-UHFFFAOYSA-N
XLogP1.54
TPSA80.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 51.54
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 89056181
CID 88986825
CID 88986825
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CID 89058061
CID 89056124
CID 89056124
CID 89057786
CID 89057786
CID 89056168
CID 89056168
CID 89023491
CID 89023491
CID 89023533
CID 89023533
CID 89333624
CID 89333624
CID 163608231
CID 163608231
3-bromo-5-N-cyclohexyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 21067210
CID 89055919
CID 89055919

Frequently Asked Questions

What is the IUPAC name of CID 89365529?
The IUPAC name of CID 89365529 (CID 89365529) is not available.
What is the SMILES notation for CID 89365529?
The canonical SMILES for CID 89365529 is [B]c1cnn2c(NCc3cccnc3)cc(NCc3cccnc3)nc12.
What is the InChIKey of CID 89365529?
The InChIKey is NXEKJWKHOGWFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BN7/c19-15-12-24-26-17(23-11-14-4-2-6-21-9-14)7-16(25-18(15)26)22-10-13-3-1-5-20-8-13/h1-9,12,23H,10-11H2,(H,22,25).
What are the key properties of CID 89365529?
CID 89365529 has a molecular weight of 341.19 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89365529 is sourced from PubChem (CID 89365529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).