General Information of the Compound
| Compound ID |
CP0891840
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| Compound Name |
3-{4-oxo-3-(2-propynyl)-2-[(S)-1-(4-trifluoromethylphenyl)ethylamino]-3,5,7,8-tetrahydro-4H-pyrido[4,3-d]pyrimidine-6-carbonyl}benzonitrile
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| Structure |
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| Formula |
C27H22F3N5O2
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| Molecular Weight |
505.5
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| Canonical SMILES |
C#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1cccc(C#N)c1)CC2
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| InChI |
InChI=1S/C27H22F3N5O2/c1-3-12-35-25(37)22-16-34(24(36)20-6-4-5-18(14-20)15-31)13-11-23(22)33-26(35)32-17(2)19-7-9-21(10-8-19)27(28,29)30/h1,4-10,14,17H,11-13,16H2,2H3,(H,32,33)/t17-/m0/s1
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| InChIKey |
WEFHEBXGGLIYGK-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