Name: FLT3-IN-3
Rating: 5 (10 reviews)

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sdf 文件

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HIT ID:HIT212670840
Cas No:2229050-90-0
常用名:FLT3-IN-3
IUPAC:9-cyclopentyl-N6-{4-[(morpholin-4-yl)methyl]phenyl}-N2-[(1r,4r)-4-aminocyclohexyl]-9H-purine-2,6-diamine
IUPAC:9-cyclopentyl-N6-{4-[(morpholin-4-yl)methyl]phenyl}-N2-[(1r,4r)-4-aminocyclohexyl]-9H-purine-2,6-diamine
InChI key:SAEGVASGMTZGFI-AQYVVDRMSA-N

分子式:C27H38N8O
分子量:490.656
氢键供体数 (HBD):3
氢键受体数 (HBA):8
LogP:3.4963477
SMILES:N[C@H]1CC[C@@H](CC1)Nc1nc(Nc2ccc(CN3CCOCC3)cc2)c2ncn(C3CCCC3)c2n1 |wU:4.7,wD:1.0,(5.2,-4.86,;5.2,-3.32,;6.53,-2.55,;6.53,-1.01,;5.2,-.24,;3.86,-1.01,;3.86,-2.55,;5.2,1.3,;3.86,2.07,;3.86,3.61,;2.53,4.38,;2.53,5.92,;3.86,6.69,;3.86,8.23,;5.2,9,;6.53,8.23,;7.87,9,;9.2,8.23,;10.53,9,;11.87,8.23,;11.87,6.69,;10.53,5.92,;9.2,6.69,;6.53,6.69,;5.2,5.92,;1.2,3.61,;-.27,4.09,;-1.17,2.84,;-.27,1.6,;-.74,.13,;.16,-1.11,;-.74,-2.36,;-2.21,-1.88,;-2.21,-.34,;1.2,2.07,;2.53,1.3,)|
SMILES:N[C@H]1CC[C@@H](CC1)Nc1nc(Nc2ccc(CN3CCOCC3)cc2)c2ncn(C3CCCC3)c2n1 |wU:4.7,wD:1.0,(5.2,-4.86,;5.2,-3.32,;6.53,-2.55,;6.53,-1.01,;5.2,-.24,;3.86,-1.01,;3.86,-2.55,;5.2,1.3,;3.86,2.07,;3.86,3.61,;2.53,4.38,;2.53,5.92,;3.86,6.69,;3.86,8.23,;5.2,9,;6.53,8.23,;7.87,9,;9.2,8.23,;10.53,9,;11.87,8.23,;11.87,6.69,;10.53,5.92,;9.2,6.69,;6.53,6.69,;5.2,5.92,;1.2,3.61,;-.27,4.09,;-1.17,2.84,;-.27,1.6,;-.74,.13,;.16,-1.11,;-.74,-2.36,;-2.21,-1.88,;-2.21,-.34,;1.2,2.07,;2.53,1.3,)|

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