Basic information
- Standard SMILES
COc1cc2ncnc(Sc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)c2cc1OCCN1CCN(CCO)CC1- InChIKey
JCIWXVXBMXQMLM-UHFFFAOYSA-N- Molecular formula
- C31H39N7O5S
- Average molar mass
- 621.8 g/mol
Names & identifiers
- Preferred name
- 1-(5-Tert-butylisoxazol-3-yl)-3-(3-(6-(2-(4-(2-hydroxyethyl)piperazin-1-yl)ethoxy)-7-methoxyquinazolin-4-ylthio)phenyl)urea
- IUPAC
- 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]-7-methoxyquinazolin-4-yl]sulfanylphenyl]urea
Names & synonyms
SCHEMBL1012746CHEMBL5868798JCIWXVXBMXQMLM-UHFFFAOYSA-NUS9730937, Example 68BDBM3335271-(5-tert- butylisoxazol- 3-yl)-3-(3- (6-(2-(4-(2- hydroxyethyl) piperazin-1- yl)ethoxy)-7- methoxy- quinazolin- 4- ylthio)phenyl) urea1-(5-tert-butylisoxazol-3-yl)-3-(3-(6-(2-(4-(2-hydroxyethyl)piperazin-1-yl)ethoxy)-7-methoxyquinazolin-4-ylthio)phenyl)urea
Database identifiers
- PubChem CID
- 58267883
- ChEMBL
CHEMBL5868798
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 163 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 12
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 892
Related reactions
4 records
Compound notes
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