8E8
1-[(3~{R})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
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as a non-polymer is covalently linked to polymer or other heterogen groups 2 entries
Chemical Component Summary | |
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Name | 1-[(3~{R})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one |
Synonyms | Ibrutinib (bound form) |
Identifiers | 1-[(3~{R})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one |
Formula | C25 H26 N6 O2 |
Molecular Weight | 442.513 |
Type | NON-POLYMER |
Isomeric SMILES | CCC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N |
InChI | InChI=1S/C25H26N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h3-5,8-13,16,18H,2,6-7,14-15H2,1H3,(H2,26,27,28)/t18-/m1/s1 |
InChIKey | ROGRQCNRPWIQJN-GOSISDBHSA-N |
Chemical Details | |
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Formal Charge | 0 |
Atom Count | 59 |
Chiral Atom Count | 1 |
Bond Count | 63 |
Aromatic Bond Count | 22 |
Related Resource References
Resource Name | Reference |
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PubChem | 73441661 |
ChEMBL | CHEMBL3747532 |