CID 89057887

C16H13BN6S — CID 89057887

IUPAC—
SMILES[B]c1cnn2c(NCc3cnc(C)cn3)cc(-c3cccs3)nc12
InChIInChI=1S/C16H13BN6S/c1-10-6-19-11(7-18-10)8-20-15-5-13(14-3-2-4-24-14)22-16-12(17)9-21-23(15)16/h2-7,9,20H,8H2,1H3
InChIKeyBMAIZHHSVZEBAU-UHFFFAOYSA-N
MW332.20 g/mol
LogP1.96
Rot. Bonds4

About CID 89057887

CID 89057887 (PubChem CID 89057887) has the molecular formula C16H13BN6S and a molecular weight of 332.20 g/mol.

Molecular Properties

Compound NameCID 89057887
PubChem CID89057887
Molecular FormulaC16H13BN6S
Molecular Weight332.20 g/mol
Exact Mass332.10
IUPAC Name—
SMILES[B]c1cnn2c(NCc3cnc(C)cn3)cc(-c3cccs3)nc12
InChIInChI=1S/C16H13BN6S/c1-10-6-19-11(7-18-10)8-20-15-5-13(14-3-2-4-24-14)22-16-12(17)9-21-23(15)16/h2-7,9,20H,8H2,1H3
InChIKeyBMAIZHHSVZEBAU-UHFFFAOYSA-N
XLogP1.96
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 89057854
CID 89057854
4-N-[(5-methylpyrazin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-diamine
CID 103327389
N-[(6-amino-3-pyridinyl)methyl]-3-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 143441491
CID 89055268
CID 89055268
CID 89055645
CID 89055645
CID 89055741
CID 89055741
CID 89057909
CID 89057909
CID 89365717
CID 89365717
CID 89057786
CID 89057786
3-bromo-7-chloro-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine
CID 21035736
N-(pyridin-2-ylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1247942
CID 88986825
CID 88986825

Frequently Asked Questions

What is the IUPAC name of CID 89057887?
The IUPAC name of CID 89057887 (CID 89057887) is not available.
What is the SMILES notation for CID 89057887?
The canonical SMILES for CID 89057887 is [B]c1cnn2c(NCc3cnc(C)cn3)cc(-c3cccs3)nc12.
What is the InChIKey of CID 89057887?
The InChIKey is BMAIZHHSVZEBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BN6S/c1-10-6-19-11(7-18-10)8-20-15-5-13(14-3-2-4-24-14)22-16-12(17)9-21-23(15)16/h2-7,9,20H,8H2,1H3.
What are the key properties of CID 89057887?
CID 89057887 has a molecular weight of 332.20 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89057887 is sourced from PubChem (CID 89057887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).