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FMW : Summary

Code

FMW

One-letter code

X

Molecule name

~{N}8-(2,2-dimethylpropyl)-~{N}2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-pyrido[3,4-d]pyrimidine-2,8-diamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}8-(2,2-dimethylpropyl)-~{N}2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-pyrido[3,4-d]pyrimidine-2,8-diamine

Formula

C24 H30 N8 O

Formal charge

0

Molecular weight

446.548 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCOc1cc(ccc1Nc2ncc3cc(C)nc(NCC(C)(C)C)c3n2)c4nncn4C
SMILES OpenEye OEToolkits 2.0.6 CCOc1cc(ccc1Nc2ncc3cc(nc(c3n2)NCC(C)(C)C)C)c4nncn4C
Canonical SMILES CACTVS 3.385 CCOc1cc(ccc1Nc2ncc3cc(C)nc(NCC(C)(C)C)c3n2)c4nncn4C
Canonical SMILES OpenEye OEToolkits 2.0.6 CCOc1cc(ccc1Nc2ncc3cc(nc(c3n2)NCC(C)(C)C)C)c4nncn4C

IUPAC InChI

InChI=1S/C24H30N8O/c1-7-33-19-11-16(22-31-27-14-32(22)6)8-9-18(19)29-23-25-12-17-10-15(2)28-21(20(17)30-23)26-13-24(3,4)5/h8-12,14H,7,13H2,1-6H3,(H,26,28)(H,25,29,30)

IUPAC InChI key

SGWLRDAOCLITOM-UHFFFAOYSA-N
FMW

wwPDB Information

Atom count

63 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-20

Last modified at

2018-09-14

Status

Released

Obsoleted

Not Assigned