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- ChemComp-IX8: 7-methyl-N-[(2R)-1-phenoxypropan-2-yl]-3-(4-propan-2-ylphenyl)pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: IX8
NameName: 7-methyl-N-[(2R)-1-phenoxypropan-2-yl]-3-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide

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Chemical information

Composition
Formula: C26H28N4O2 / Number of atoms: 60 / Formula weight: 428.526 / Formal charge: 0
Others

7yfb
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: IX8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7YFB
History
Create componentAug 1, 2022
Initial releaseSep 6, 2023
External linksUniChem / ChemSpider / 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 3.385C[CH](COc1ccccc1)NC(=O)c2cnc3n(ncc3c4ccc(cc4)C(C)C)c2C
OpenEye OEToolkits 2.0.7Cc1c(cnc2n1ncc2c3ccc(cc3)C(C)C)C(=O)NC(C)COc4ccccc4

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SMILES CANONICAL

CACTVS 3.385C[C@H](COc1ccccc1)NC(=O)c2cnc3n(ncc3c4ccc(cc4)C(C)C)c2C
OpenEye OEToolkits 2.0.7Cc1c(cnc2n1ncc2c3ccc(cc3)C(C)C)C(=O)N[C@H](C)COc4ccccc4

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InChI

InChI 1.06InChI=1S/C26H28N4O2/c1-17(2)20-10-12-21(13-11-20)24-15-28-30-19(4)23(14-27-25(24)30)26(31)29-18(3)16-32-22-8-6-5-7-9-22/h5-15,17-18H,16H2,1-4H3,(H,29,31)/t18-/m1/s1

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InChIKey

InChI 1.06DJSWNINDPRRCLC-GOSISDBHSA-N

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