General Information of the Compound
| Compound ID |
CP0969261
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| Compound Name |
(S)-(3-chloro-2-fluorophenyl)(3-(4-(4-ethylpiperazin-1-yl)-6-(5-methyl-1H-pyrazol-3-ylamino)pyrimidin-2-ylamino)pyrrolidin-1-yl)methanone
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| Structure |
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| Formula |
C25H31ClFN9O
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| Molecular Weight |
528.036
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| Canonical SMILES |
CCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(N[C@H]3CCN(C(=O)c4cccc(Cl)c4F)C3)n2)CC1
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| InChI |
InChI=1S/C25H31ClFN9O/c1-3-34-9-11-35(12-10-34)22-14-20(29-21-13-16(2)32-33-21)30-25(31-22)28-17-7-8-36(15-17)24(37)18-5-4-6-19(26)23(18)27/h4-6,13-14,17H,3,7-12,15H2,1-2H3,(H3,28,29,30,31,32,33)/t17-/m0/s1
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| InChIKey |
XDPPKXGOTHNIHC-KRWDZBQOSA-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