General Information of the Compound
| Compound ID |
CP0966429
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| Compound Name |
(1S,2S,4R)-4-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-[2-[2-(azetidin-1-yl)-7-quinolyl]ethyl]cyclopentanol
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| Structure |
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| Formula |
C29H32N8O
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| Molecular Weight |
508.63
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| Canonical SMILES |
Cn1ccc(-c2cn([C@@H]3C[C@H](CCc4ccc5ccc(N6CCC6)nc5c4)[C@@H](O)C3)c3ncnc(N)c23)n1
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| InChI |
InChI=1S/C29H32N8O/c1-35-12-9-23(34-35)22-16-37(29-27(22)28(30)31-17-32-29)21-14-20(25(38)15-21)6-4-18-3-5-19-7-8-26(33-24(19)13-18)36-10-2-11-36/h3,5,7-9,12-13,16-17,20-21,25,38H,2,4,6,10-11,14-15H2,1H3,(H2,30,31,32)/t20-,21+,25-/m0/s1
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| InChIKey |
PUAYFPQLLQRSKB-BKSPAHHJSA-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