General Information of the Compound
| Compound ID |
CP0907074
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| Compound Name |
Rac-1-[3-(1-[4-[(5-Isopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperidin-4-yl)pyrrolidin-1-yl]prop-2-en-1-one
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| Formula |
C27H41N9O
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| Molecular Weight |
507.687
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| Canonical SMILES |
C=CC(=O)N1CCC(C2CCN(c3nc(Nc4cc(C(C)C)[nH]n4)cc(N4CCN(C)CC4)n3)CC2)C1
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| InChI |
InChI=1S/C27H41N9O/c1-5-26(37)36-11-8-21(18-36)20-6-9-35(10-7-20)27-29-23(28-24-16-22(19(2)3)31-32-24)17-25(30-27)34-14-12-33(4)13-15-34/h5,16-17,19-21H,1,6-15,18H2,2-4H3,(H2,28,29,30,31,32)
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| InChIKey |
JJDXAZAQNPAFAZ-UHFFFAOYSA-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