General Information of the Compound
| Compound ID |
CP0659882
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| Compound Name |
(3R)-3-[3-[[2-[(4-chloro-3H-benzimidazol-5-yl)methyl-methyl-amino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-1-methyl-pyrrolidin-2-one
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| Structure |
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| Formula |
C21H22ClN9O
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| Molecular Weight |
451.922
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| Canonical SMILES |
CN1CC[C@H](c2cc(Nc3ccnc(N(C)Cc4ccc5[nH]cnc5c4Cl)n3)n[nH]2)C1=O
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| InChI |
InChI=1S/C21H22ClN9O/c1-30-8-6-13(20(30)32)15-9-17(29-28-15)26-16-5-7-23-21(27-16)31(2)10-12-3-4-14-19(18(12)22)25-11-24-14/h3-5,7,9,11,13H,6,8,10H2,1-2H3,(H,24,25)(H2,23,26,27,28,29)/t13-/m1/s1
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| InChIKey |
CYXJGDDHTZEOTA-CYBMUJFWSA-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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