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- ChemComp-3FP: (2R)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHYL)PHE... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3FP
NameName: (2R)-1-(dimethylamino)-3-{4-[(6-{[2-fluoro-5-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]phenoxy}propan-2-ol
Synonyms: 1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL

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Chemical information

Composition
Formula: C22H23F4N5O2 / Number of atoms: 56 / Formula weight: 465.444 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3FP
History
Create componentJun 11, 2002
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / DrugBank / PubChem / 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 10.04FC(F)(F)c1cc(c(F)cc1)Nc3ncnc(Nc2ccc(OCC(O)CN(C)C)cc2)c3
CACTVS 3.341CN(C)C[CH](O)COc1ccc(Nc2cc(Nc3cc(ccc3F)C(F)(F)F)ncn2)cc1
OpenEye OEToolkits 1.5.0CN(C)CC(COc1ccc(cc1)Nc2cc(ncn2)Nc3cc(ccc3F)C(F)(F)F)O

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SMILES CANONICAL

CACTVS 3.341CN(C)C[C@@H](O)COc1ccc(Nc2cc(Nc3cc(ccc3F)C(F)(F)F)ncn2)cc1
OpenEye OEToolkits 1.5.0CN(C)C[C@H](COc1ccc(cc1)Nc2cc(ncn2)Nc3cc(ccc3F)C(F)(F)F)O

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InChI

InChI 1.03InChI=1S/C22H23F4N5O2/c1-31(2)11-16(32)12-33-17-6-4-15(5-7-17)29-20-10-21(28-13-27-20)30-19-9-14(22(24,25)26)3-8-18(19)23/h3-10,13,16,32H,11-12H2,1-2H3,(H2,27,28,29,30)/t16-/m1/s1

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InChIKey

InChI 1.03OSCWQKTUILTARV-MRXNPFEDSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-1-(dimethylamino)-3-{4-[(6-{[2-fluoro-5-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]phenoxy}propan-2-ol
OpenEye OEToolkits 1.5.0(2R)-1-dimethylamino-3-[4-[[6-[[2-fluoro-5-(trifluoromethyl)phenyl]amino]pyrimidin-4-yl]amino]phenoxy]propan-2-ol

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PDB entries

Showing all 1 items

PDB-1v1k:
CDK2 IN COMPLEX WITH A DISUBSTITUTED 4, 6-BIS ANILINO PYRIMIDINE CDK4 INHIBITOR

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