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- ChemComp-AEE: 6-{4-[(4-ETHYLPIPERAZIN-1-YL)METHYL]PHENYL}-N-[(1R)-1-PHENYLETHYL... -

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Basic information

EntryDatabase: PDB chemical components / ID: AEE
NameName: 6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-D]pyrimidin-4-amine

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Chemical information

Composition
Formula: C27H32N6 / Number of atoms: 65 / Formula weight: 440.583 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: AEE
History
Create componentMay 25, 2006
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 10.04n2c(NC(c1ccccc1)C)c3cc(nc3nc2)c4ccc(cc4)CN5CCN(CC)CC5
CACTVS 3.341CCN1CCN(CC1)Cc2ccc(cc2)c3[nH]c4ncnc(N[CH](C)c5ccccc5)c4c3
OpenEye OEToolkits 1.5.0CCN1CCN(CC1)Cc2ccc(cc2)c3cc4c([nH]3)ncnc4NC(C)c5ccccc5

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SMILES CANONICAL

CACTVS 3.341CCN1CCN(CC1)Cc2ccc(cc2)c3[nH]c4ncnc(N[C@H](C)c5ccccc5)c4c3
OpenEye OEToolkits 1.5.0CCN1CCN(CC1)Cc2ccc(cc2)c3cc4c([nH]3)ncnc4N[C@H](C)c5ccccc5

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InChI

InChI 1.03InChI=1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/m1/s1

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InChIKey

InChI 1.03OONFNUWBHFSNBT-HXUWFJFHSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits 1.5.06-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[3,2-e]pyrimidin-4-amine

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