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- ChemComp-01P: N~2~-[3-methoxy-4-(morpholin-4-yl)phenyl]-N~4~-(quinolin-3-yl)pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 01P
NameName: N~2~-[3-methoxy-4-(morpholin-4-yl)phenyl]-N~4~-(quinolin-3-yl)pyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C24H24N6O2 / Number of atoms: 56 / Formula weight: 428.486 / Formal charge: 0
Others

3qqu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 01P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QQU
History
Create componentFeb 17, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
Modify synonymsMay 11, 2021
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / PubChem / PubChem_TPharma / ZINC / 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 12.01n1c5c(cc(c1)Nc2nc(ncc2)Nc4cc(OC)c(N3CCOCC3)cc4)cccc5
CACTVS 3.370COc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)ccc1N5CCOCC5
OpenEye OEToolkits 1.7.0COc1cc(ccc1N2CCOCC2)Nc3nccc(n3)Nc4cc5ccccc5nc4

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SMILES CANONICAL

CACTVS 3.370COc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)ccc1N5CCOCC5
OpenEye OEToolkits 1.7.0COc1cc(ccc1N2CCOCC2)Nc3nccc(n3)Nc4cc5ccccc5nc4

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InChI

InChI 1.03InChI=1S/C24H24N6O2/c1-31-22-15-18(6-7-21(22)30-10-12-32-13-11-30)28-24-25-9-8-23(29-24)27-19-14-17-4-2-3-5-20(17)26-16-19/h2-9,14-16H,10-13H2,1H3,(H2,25,27,28,29)

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InChIKey

InChI 1.03LNEPMZDEABTAPY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~2~-[3-methoxy-4-(morpholin-4-yl)phenyl]-N~4~-(quinolin-3-yl)pyrimidine-2,4-diamine
OpenEye OEToolkits 1.7.0N2-(3-methoxy-4-morpholin-4-yl-phenyl)-N4-quinolin-3-yl-pyrimidine-2,4-diamine

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PDB entries

Showing all 1 items

PDB-3qqu:
Cocrystal structure of unphosphorylated igf with pyrimidine 8

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