General Information of the Compound
| Compound ID |
CP0938864
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| Compound Name |
1-(3-(1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl)phenyl)-3-(2-cyclopentylphenyl)urea
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| Structure |
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| Formula |
C29H32N6O
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| Molecular Weight |
480.616
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| Canonical SMILES |
O=C(Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1)Nc1ccccc1C1CCCC1
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| InChI |
InChI=1S/C29H32N6O/c36-29(34-26-13-4-3-12-24(26)20-7-1-2-8-20)33-23-11-5-9-21(17-23)22-10-6-16-35(18-22)28-25-14-15-30-27(25)31-19-32-28/h3-5,9,11-15,17,19-20,22H,1-2,6-8,10,16,18H2,(H,30,31,32)(H2,33,34,36)
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| InChIKey |
XBTBKPYGBVEBFA-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound