General Information of the Compound
| Compound ID |
CP0967399
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| Compound Name |
(S)-(3-(4-(4-ethylpiperazin-1-yl)-6-(5-methyl-1H-pyrazol-3-ylamino)pyrimidin-2-ylamino)pyrrolidin-1-yl)(2-fluoro-4-(trifluoromethyl)phenyl)methanone
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| Structure |
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| Formula |
C26H31F4N9O
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| Molecular Weight |
561.588
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| Canonical SMILES |
CCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(N[C@H]3CCN(C(=O)c4ccc(C(F)(F)F)cc4F)C3)n2)CC1
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| InChI |
InChI=1S/C26H31F4N9O/c1-3-37-8-10-38(11-9-37)23-14-21(32-22-12-16(2)35-36-22)33-25(34-23)31-18-6-7-39(15-18)24(40)19-5-4-17(13-20(19)27)26(28,29)30/h4-5,12-14,18H,3,6-11,15H2,1-2H3,(H3,31,32,33,34,35,36)/t18-/m0/s1
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| InChIKey |
YVWJBZVZSGDVLG-SFHVURJKSA-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