Basic information
- CAS
56239-22-6- Standard SMILES
Nc1nc(N)c2cc(NCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1- InChIKey
SSPKJOYJIAOUSU-UHFFFAOYSA-N- Molecular formula
- C21H22N6O5
- Average molar mass
- 438.4 g/mol
- Monoisotopic mass
- 438.16516782
Names & identifiers
- Preferred name
- 2-{4-[(2,4-Diamino-quinazolin-6-ylamino)-methyl]-benzoylamino}-pentanedioic acid
- IUPAC
- 2-[[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid
Names & synonyms
CHEMBL42312356239-22-6NSC289516(2S)-2-[(4-{[(2,4-diaminoquinazolin-6-yl)amino]methyl}phenyl)formamido]pentanedioic acidBDBM50026272NSC-2895162-{4-[(2,4-Diamino-quinazolin-6-ylamino)-methyl]-benzoylamino}-pentanedioic acid
Database identifiers
- CAS
56239-22-6- PubChem CID
- 324352
- ChEMBL
CHEMBL423123
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 194 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 9
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 671
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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