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- ChemComp-S4N: (R)-N2-(4-(cyclopropylmethoxy)-3,5-difluorophenyl)-5-(3-methylpip... -

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Basic information

EntryDatabase: PDB chemical components / ID: S4N
NameName: (R)-N2-(4-(cyclopropylmethoxy)-3,5-difluorophenyl)-5-(3-methylpiperazin-1-yl)-N4-(tetrahydro-2H-pyran-4-yl)pyrimidine-2,4-diamine
Synonyms: ~{N}2-[4-(cyclopropylmethoxy)-3,5-bis(fluoranyl)phenyl]-5-[(3~{R})-3-methylpiperazin-1-yl]-~{N}4-(oxan-4-yl)pyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C24H32F2N6O2 / Number of atoms: 66 / Formula weight: 474.547 / Formal charge: 0
Others

7avz

Type: non-polymer / PDB classification: HETAIN / Three letter code: S4N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AVZ
History
Create componentNov 6, 2020
Initial releaseMar 3, 2021
Modify synonymsMar 13, 2021
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]1CN(CCN1)c2cnc(Nc3cc(F)c(OCC4CC4)c(F)c3)nc2NC5CCOCC5
OpenEye OEToolkits 2.0.7CC1CN(CCN1)c2cnc(nc2NC3CCOCC3)Nc4cc(c(c(c4)F)OCC5CC5)F

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CN(CCN1)c2cnc(Nc3cc(F)c(OCC4CC4)c(F)c3)nc2NC5CCOCC5
OpenEye OEToolkits 2.0.7C[C@@H]1CN(CCN1)c2cnc(nc2NC3CCOCC3)Nc4cc(c(c(c4)F)OCC5CC5)F

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InChI

InChI 1.03InChI=1S/C24H32F2N6O2/c1-15-13-32(7-6-27-15)21-12-28-24(31-23(21)29-17-4-8-33-9-5-17)30-18-10-19(25)22(20(26)11-18)34-14-16-2-3-16/h10-12,15-17,27H,2-9,13-14H2,1H3,(H2,28,29,30,31)/t15-/m1/s1

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InChIKey

InChI 1.03FPYULJCYPOLXGV-OAHLLOKOSA-N

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PDB entries

Showing all 1 items

PDB-7avz:
MerTK kinase domain in complex with a bisaminopyrimidine inhibitor

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