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- ChemComp-SCX: N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylp... -

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Basic information

EntryDatabase: PDB chemical components / ID: SCX
NameName: N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine

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Chemical information

Composition
Formula: C19H17F2N7 / Number of atoms: 45 / Formula weight: 381.382 / Formal charge: 0
Others

2r3m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SCX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2R3M
History
Create componentSep 20, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / Nikkaji / 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 10.04Fc4cccc(F)c4c1nc3c(cnn3c(c1)NCc2cnc(nc2)N)CC
CACTVS 3.341CCc1cnn2c(NCc3cnc(N)nc3)cc(nc12)c4c(F)cccc4F
OpenEye OEToolkits 1.5.0CCc1cnn2c1nc(cc2NCc3cnc(nc3)N)c4c(cccc4F)F

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SMILES CANONICAL

CACTVS 3.341CCc1cnn2c(NCc3cnc(N)nc3)cc(nc12)c4c(F)cccc4F
OpenEye OEToolkits 1.5.0CCc1cnn2c1nc(cc2NCc3cnc(nc3)N)c4c(cccc4F)F

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InChI

InChI 1.03InChI=1S/C19H17F2N7/c1-2-12-10-26-28-16(23-7-11-8-24-19(22)25-9-11)6-15(27-18(12)28)17-13(20)4-3-5-14(17)21/h3-6,8-10,23H,2,7H2,1H3,(H2,22,24,25)

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InChIKey

InChI 1.03HQPVGVSQPQVZLD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(2-aminopyrimidin-5-yl)methyl]-5-(2,6-difluorophenyl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine
OpenEye OEToolkits 1.5.0N-[(2-aminopyrimidin-5-yl)methyl]-5-(2,6-difluorophenyl)-3-ethyl-pyrazolo[5,1-b]pyrimidin-7-amine

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PDB entries

Showing all 1 items

PDB-2r3m:
Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor

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