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- ChemComp-FMW: ~{N}8-(2,2-dimethylpropyl)-~{N}2-[2-ethoxy-4-(4-methyl-1,2,4-tria... -

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Basic information

EntryDatabase: PDB chemical components / ID: FMW
NameName: ~{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

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Chemical information

Composition
Formula: C24H30N8O / Number of atoms: 63 / Formula weight: 446.548 / Formal charge: 0
Others

6h3k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FMW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6H3K
History
Create componentJul 20, 2018
Initial releaseSep 19, 2018
External linksUniChem / ChemSpider / BindingDB / DrugBank / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03SGWLRDAOCLITOM-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-6h3k:
Introduction of a methyl group curbs metabolism of pyrido[3,4-d]pyrimidine MPS1 inhibitors and enables the discovery of the Phase 1 clinical candidate BOS172722.

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