2-[[4-[(2,4-Diaminopyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid

HCID 335384CAS 80360-10-7
Substructure searchFind similar structures

Basic information

Standard SMILES
CN(Cc1cnc2nc(N)nc(N)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey
DSXZZNYIRMPBTN-UHFFFAOYSA-N
Molecular formula
C21H23N7O5
Average molar mass
453.5 g/mol
Monoisotopic mass
453.17606686

Names & identifiers

Preferred name
2-[[4-[(2,4-Diaminopyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
IUPAC
2-[[4-[(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
English name
5-deazamethotrexate
Molecular formula
C21H23N7O5
Molecular weight
453.45122

Names & synonyms

CHEMBL26295380360-10-7NSC3442805-DEAZAMETHOTREXATE2-[[4-[(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acidSCHEMBL10820237DTXSID50319371DSXZZNYIRMPBTN-UHFFFAOYSA-NBDBM50016322NSC-344280L-Glutamic acid,4-diaminopyrido[2,3-d]pyrimidin-6-yl)methyl]methylamino]benzoyl]-N-(4-{[(2,4-Diaminopyrido[2,3-d]pyrimidin-6-yl)methyl](methyl)amino}benzoyl)glutamic acid
Show more names
2-{4-[(2,4-Diamino-pyrido[2,3-d]pyrimidin-6-ylmethyl)-methyl-amino]-benzoylamino}-pentanedioic acid

Database identifiers

CAS
80360-10-7
PubChem CID
335384
DTXSID
DTXSID50319371
ChEMBL
CHEMBL262953

Properties

Computed structural properties

XLogP
0.5
Topological polar surface area
198 Ų
Hydrogen bond donors
5
Hydrogen bond acceptors
11
Rotatable bonds
9
Heavy atoms
33

Related reactions

1 records
New reaction record

Linked notes

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