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- ChemComp-KSC: 7-[(cyclopropylmethyl)amino]-2-[(4-methoxyphenyl)amino]-5-methylp... -

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Basic information

EntryDatabase: PDB chemical components / ID: KSC
NameName: 7-[(cyclopropylmethyl)amino]-2-[(4-methoxyphenyl)amino]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

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Chemical information

Composition
Formula: C19H22N6O2 / Number of atoms: 49 / Formula weight: 366.417 / Formal charge: 0
Others

3ad6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KSC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3AD6
History
Create componentFeb 1, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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

CACTVS 3.352COc1ccc(Nc2nn3c(NCC4CC4)cc(C)nc3c2C(N)=O)cc1
OpenEye OEToolkits 1.7.0Cc1cc(n2c(n1)c(c(n2)Nc3ccc(cc3)OC)C(=O)N)NCC4CC4

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SMILES CANONICAL

CACTVS 3.352COc1ccc(Nc2nn3c(NCC4CC4)cc(C)nc3c2C(N)=O)cc1
OpenEye OEToolkits 1.7.0Cc1cc(n2c(n1)c(c(n2)Nc3ccc(cc3)OC)C(=O)N)NCC4CC4

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InChI

InChI 1.03InChI=1S/C19H22N6O2/c1-11-9-15(21-10-12-3-4-12)25-19(22-11)16(17(20)26)18(24-25)23-13-5-7-14(27-2)8-6-13/h5-9,12,21H,3-4,10H2,1-2H3,(H2,20,26)(H,23,24)

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InChIKey

InChI 1.03MQQLFCCVKCAWKZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.17-(cyclopropylmethylamino)-2-[(4-methoxyphenyl)amino]-5-methyl-pyrazolo[1,5-a]pyrimidine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-3ad6:
Crystal structure of Pyrazolo pyrimidine derivative bound to the kinase domain of human LCK, (auto-phosphorylated on TYR394)

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