General Information of the Compound
| Compound ID |
CP0418887
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| Compound Name |
methyl (E)-4-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-ylpyridin-3-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-4-oxobut-2-enoate
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| Formula |
C32H32ClFN6O4
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| Molecular Weight |
619.097
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| Canonical SMILES |
COC(=O)\C=C\C(=O)N1CCN([C@@H](C)C1)c1nc(=O)n(-c2c(C)ccnc2C(C)C)c2nc(c(Cl)cc12)-c1ccccc1F
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| InChI |
InChI=1S/C32H32ClFN6O4/c1-18(2)27-29(19(3)12-13-35-27)40-31-22(16-23(33)28(36-31)21-8-6-7-9-24(21)34)30(37-32(40)43)39-15-14-38(17-20(39)4)25(41)10-11-26(42)44-5/h6-13,16,18,20H,14-15,17H2,1-5H3/b11-10+/t20-/m0/s1
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| InChIKey |
PPARMNRYVUWAPD-CFGKVWFZSA-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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