General Information of the Compound
| Compound ID |
CP0967400
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| Compound Name |
(S)-N2-(1-(4-chloro-2-fluorophenylsulfonyl)pyrrolidin-3-yl)-6-(4-ethylpiperazin-1-yl)-N4-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
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| Formula |
C24H31ClFN9O2S
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| Molecular Weight |
564.091
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| Canonical SMILES |
CCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(N[C@H]3CCN(S(=O)(=O)c4ccc(Cl)cc4F)C3)n2)CC1
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| InChI |
InChI=1S/C24H31ClFN9O2S/c1-3-33-8-10-34(11-9-33)23-14-21(28-22-12-16(2)31-32-22)29-24(30-23)27-18-6-7-35(15-18)38(36,37)20-5-4-17(25)13-19(20)26/h4-5,12-14,18H,3,6-11,15H2,1-2H3,(H3,27,28,29,30,31,32)/t18-/m0/s1
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| InChIKey |
FGKPJQMABSZHDA-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