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- ChemComp-AZ5: 5-CHLORO-N2-[(1S)-1-(5-FLUOROPYRIMIDIN-2-YL)ETHYL]-N4-(5-METHYL-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: AZ5
NameName: 5-chloro-N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-N4-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C14H14ClFN8 / Number of atoms: 38 / Formula weight: 348.766 / Formal charge: 0
Others

2xa4

Type: non-polymer / PDB classification: HETAIN / Three letter code: AZ5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XA4
History
Create componentMar 26, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04Fc1cnc(nc1)C(Nc3nc(Nc2cc(nn2)C)c(Cl)cn3)C
CACTVS 3.352C[CH](Nc1ncc(Cl)c(Nc2[nH]nc(C)c2)n1)c3ncc(F)cn3
OpenEye OEToolkits 1.6.1Cc1cc([nH]n1)Nc2c(cnc(n2)NC(C)c3ncc(cn3)F)Cl

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SMILES CANONICAL

CACTVS 3.352C[C@H](Nc1ncc(Cl)c(Nc2[nH]nc(C)c2)n1)c3ncc(F)cn3
OpenEye OEToolkits 1.6.1Cc1cc([nH]n1)Nc2c(cnc(n2)N[C@@H](C)c3ncc(cn3)F)Cl

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InChI

InChI 1.03InChI=1S/C14H14ClFN8/c1-7-3-11(24-23-7)21-13-10(15)6-19-14(22-13)20-8(2)12-17-4-9(16)5-18-12/h3-6,8H,1-2H3,(H3,19,20,21,22,23,24)/t8-/m0/s1

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InChIKey

InChI 1.03PDOQBOJDRPLBQU-QMMMGPOBSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-chloro-N~2~-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-N~4~-(3-methyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
OpenEye OEToolkits 1.6.15-chloro-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-N'-(5-methyl-2H-pyrazol-3-yl)pyrimidine-2,4-diamine

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PDB entries

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PDB-2xa4:
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