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- ChemComp-FCP: (2R)-1-[4-({6-[(2,6-DIFLUOROPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)PHE... -

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Basic information

EntryDatabase: PDB chemical components / ID: FCP
NameName: (2R)-1-[4-({6-[(2,6-difluorophenyl)amino]pyrimidin-4-yl}amino)phenoxy]-3-(dimethylamino)propan-2-ol

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Chemical information

Composition
Formula: C21H23F2N5O2 / Number of atoms: 53 / Formula weight: 415.436 / Formal charge: 0
Others

1h00

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FCP / Model coordinates PDB-ID: 1H00
History
Create componentJun 10, 2002
Modify descriptorJun 4, 2011
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 10.04Fc1cccc(F)c1Nc3ncnc(Nc2ccc(OCC(O)CN(C)C)cc2)c3
CACTVS 3.341CN(C)C[CH](O)COc1ccc(Nc2cc(Nc3c(F)cccc3F)ncn2)cc1
OpenEye OEToolkits 1.5.0CN(C)CC(COc1ccc(cc1)Nc2cc(ncn2)Nc3c(cccc3F)F)O

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SMILES CANONICAL

CACTVS 3.341CN(C)C[C@@H](O)COc1ccc(Nc2cc(Nc3c(F)cccc3F)ncn2)cc1
OpenEye OEToolkits 1.5.0CN(C)C[C@H](COc1ccc(cc1)Nc2cc(ncn2)Nc3c(cccc3F)F)O

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InChI

InChI 1.03InChI=1S/C21H23F2N5O2/c1-28(2)11-15(29)12-30-16-8-6-14(7-9-16)26-19-10-20(25-13-24-19)27-21-17(22)4-3-5-18(21)23/h3-10,13,15,29H,11-12H2,1-2H3,(H2,24,25,26,27)/t15-/m1/s1

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InChIKey

InChI 1.03ZVSBKYYVBCKDBO-OAHLLOKOSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-1h00:
CDK2 in complex with a disubstituted 4, 6-bis anilino pyrimidine CDK4 inhibitor

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