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- ChemComp-N47: N~2~-{4-methoxy-3-[3-(pyrrolidin-1-yl)propoxy]phenyl}-N~4~,6-dime... -

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Basic information

EntryDatabase: PDB chemical components / ID: N47
NameName: N~2~-{4-methoxy-3-[3-(pyrrolidin-1-yl)propoxy]phenyl}-N~4~,6-dimethylpyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C20H29N5O2 / Number of atoms: 56 / Formula weight: 371.477 / Formal charge: 0
Others

6orx
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N47 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ORX
History
Create componentMay 2, 2019
Initial releaseNov 11, 2020
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01N(c3nc(Nc2cc(OCCCN1CCCC1)c(OC)cc2)nc(C)c3)C
CACTVS 3.385CNc1cc(C)nc(Nc2ccc(OC)c(OCCCN3CCCC3)c2)n1
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)Nc2ccc(c(c2)OCCCN3CCCC3)OC)NC

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SMILES CANONICAL

CACTVS 3.385CNc1cc(C)nc(Nc2ccc(OC)c(OCCCN3CCCC3)c2)n1
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)Nc2ccc(c(c2)OCCCN3CCCC3)OC)NC

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InChI

InChI 1.03InChI=1S/C20H29N5O2/c1-15-13-19(21-2)24-20(22-15)23-16-7-8-17(26-3)18(14-16)27-12-6-11-25-9-4-5-10-25/h7-8,13-14H,4-6,9-12H2,1-3H3,(H2,21,22,23,24)

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InChIKey

InChI 1.03HWEQZXCORSHBDW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~2~-{4-methoxy-3-[3-(pyrrolidin-1-yl)propoxy]phenyl}-N~4~,6-dimethylpyrimidine-2,4-diamine
OpenEye OEToolkits 2.0.7~{N}2-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-~{N}4,6-dimethyl-pyrimidine-2,4-diamine

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PDB entries

Showing all 1 items

PDB-7btv:
Crystal structure of EHMT2 SET domain in complex with compound 5.

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