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- ChemComp-26K: N,N-dimethyl-N'-[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 26K
NameName: N,N-dimethyl-N'-[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethane-1,2-diamine

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Chemical information

Composition
Formula: C13H17N7 / Number of atoms: 37 / Formula weight: 271.321 / Formal charge: 0
Others

4mbi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 26K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MBI
History
Create componentSep 2, 2013
Initial releaseSep 18, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01n2n1ccc(nc1c(c2)c3cnnc3)NCCN(C)C
CACTVS 3.385CN(C)CCNc1ccn2ncc(c3c[nH]nc3)c2n1
OpenEye OEToolkits 1.7.6CN(C)CCNc1ccn2c(n1)c(cn2)c3c[nH]nc3

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SMILES CANONICAL

CACTVS 3.385CN(C)CCNc1ccn2ncc(c3c[nH]nc3)c2n1
OpenEye OEToolkits 1.7.6CN(C)CCNc1ccn2c(n1)c(cn2)c3c[nH]nc3

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InChI

InChI 1.03InChI=1S/C13H17N7/c1-19(2)6-4-14-12-3-5-20-13(18-12)11(9-17-20)10-7-15-16-8-10/h3,5,7-9H,4,6H2,1-2H3,(H,14,18)(H,15,16)

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InChIKey

InChI 1.03PSIMDRXAPBUVNE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N,N-dimethyl-N'-[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethane-1,2-diamine
OpenEye OEToolkits 1.7.6N',N'-dimethyl-N-[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethane-1,2-diamine

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PDB entries

Showing all 1 items

PDB-4mbi:
Discovery of Pyrazolo[1,5a]pyrimidine-based Pim1 Inhibitors

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