General Information of the Compound
| Compound ID |
CP0445817
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| Compound Name |
methyl (3S,5R)-5-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate
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| Structure |
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| Formula |
C25H37N5O4
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| Molecular Weight |
471.602
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| Canonical SMILES |
COC(=O)[C@@H]1CNC[C@@H](C1)N(CC(C)C)C(=O)c1cnc(nc1NCc1ccco1)C(C)(C)C
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| InChI |
InChI=1S/C25H37N5O4/c1-16(2)15-30(18-10-17(11-26-12-18)23(32)33-6)22(31)20-14-28-24(25(3,4)5)29-21(20)27-13-19-8-7-9-34-19/h7-9,14,16-18,26H,10-13,15H2,1-6H3,(H,27,28,29)/t17-,18+/m0/s1
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| InChIKey |
XWKPQIHEQDPCKK-ZWKOTPCHSA-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