CID 89057785

C17H19BN6O — CID 89057785

IUPAC—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(NC3CCC[C@@H]3O)nc12
InChIInChI=1S/C17H19BN6O/c18-12-10-21-24-16(20-9-11-3-2-6-19-8-11)7-15(23-17(12)24)22-13-4-1-5-14(13)25/h2-3,6-8,10,13-14,20,25H,1,4-5,9H2,(H,22,23)/t13?,14-/m0/s1
InChIKeyAULLFHFMNRRQLV-KZUDCZAMSA-N
MW334.19 g/mol
LogP0.86
Rot. Bonds5

About CID 89057785

CID 89057785 (PubChem CID 89057785) has the molecular formula C17H19BN6O and a molecular weight of 334.19 g/mol.

Molecular Properties

Compound NameCID 89057785
PubChem CID89057785
Molecular FormulaC17H19BN6O
Molecular Weight334.19 g/mol
Exact Mass334.17
IUPAC Name—
SMILES[B]c1cnn2c(NCc3cccnc3)cc(NC3CCC[C@@H]3O)nc12
InChIInChI=1S/C17H19BN6O/c18-12-10-21-24-16(20-9-11-3-2-6-19-8-11)7-15(23-17(12)24)22-13-4-1-5-14(13)25/h2-3,6-8,10,13-14,20,25H,1,4-5,9H2,(H,22,23)/t13?,14-/m0/s1
InChIKeyAULLFHFMNRRQLV-KZUDCZAMSA-N
XLogP0.86
TPSA87.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 89057785?
The IUPAC name of CID 89057785 (CID 89057785) is not available.
What is the SMILES notation for CID 89057785?
The canonical SMILES for CID 89057785 is [B]c1cnn2c(NCc3cccnc3)cc(NC3CCC[C@@H]3O)nc12.
What is the InChIKey of CID 89057785?
The InChIKey is AULLFHFMNRRQLV-KZUDCZAMSA-N. The full InChI is InChI=1S/C17H19BN6O/c18-12-10-21-24-16(20-9-11-3-2-6-19-8-11)7-15(23-17(12)24)22-13-4-1-5-14(13)25/h2-3,6-8,10,13-14,20,25H,1,4-5,9H2,(H,22,23)/t13?,14-/m0/s1.
What are the key properties of CID 89057785?
CID 89057785 has a molecular weight of 334.19 g/mol, XLogP of 0.86, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89057785 is sourced from PubChem (CID 89057785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).