CID 88986711

C21H22BN7S — CID 88986711

IUPAC—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(C3CCN(Cc4nccs4)CC3)nc12
InChIInChI=1S/C21H22BN7S/c22-17-13-26-29-19(25-12-15-2-1-5-23-11-15)10-18(27-21(17)29)16-3-7-28(8-4-16)14-20-24-6-9-30-20/h1-2,5-6,9-11,13,16,25H,3-4,7-8,12,14H2
InChIKeyMUGRRJRNONNHIO-UHFFFAOYSA-N
MW415.34 g/mol
LogP2.37
Rot. Bonds6

About CID 88986711

CID 88986711 (PubChem CID 88986711) has the molecular formula C21H22BN7S and a molecular weight of 415.34 g/mol.

Molecular Properties

Compound NameCID 88986711
PubChem CID88986711
Molecular FormulaC21H22BN7S
Molecular Weight415.34 g/mol
Exact Mass415.18
IUPAC Name—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(C3CCN(Cc4nccs4)CC3)nc12
InChIInChI=1S/C21H22BN7S/c22-17-13-26-29-19(25-12-15-2-1-5-23-11-15)10-18(27-21(17)29)16-3-7-28(8-4-16)14-20-24-6-9-30-20/h1-2,5-6,9-11,13,16,25H,3-4,7-8,12,14H2
InChIKeyMUGRRJRNONNHIO-UHFFFAOYSA-N
XLogP2.37
TPSA71.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.34
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 89056123
CID 89333689
CID 89333689
CID 89056038
CID 89056038
CID 89023533
CID 89023533
CID 89055697
CID 89055697
CID 89055919
CID 89055919
CID 89365660
CID 89365660
CID 89055425
CID 89055425
CID 89055298
CID 89055298
CID 89380013
CID 89380013
CID 89333622
CID 89333622
CID 89055611
CID 89055611

Frequently Asked Questions

What is the IUPAC name of CID 88986711?
The IUPAC name of CID 88986711 (CID 88986711) is not available.
What is the SMILES notation for CID 88986711?
The canonical SMILES for CID 88986711 is [B]c1cnn2c(NCc3cccnc3)cc(C3CCN(Cc4nccs4)CC3)nc12.
What is the InChIKey of CID 88986711?
The InChIKey is MUGRRJRNONNHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BN7S/c22-17-13-26-29-19(25-12-15-2-1-5-23-11-15)10-18(27-21(17)29)16-3-7-28(8-4-16)14-20-24-6-9-30-20/h1-2,5-6,9-11,13,16,25H,3-4,7-8,12,14H2.
What are the key properties of CID 88986711?
CID 88986711 has a molecular weight of 415.34 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88986711 is sourced from PubChem (CID 88986711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).