4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-ethyl-2-pyridinyl)benzamide;4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxy-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CAS: 66455-26-3
| 1 | C90H101N27O7S |
No description available for this item
| Molecular Formula | C90H101N27O7S |
|---|---|
| Canonical SMILES | |
| Isomeric SMILES | |
| Molecular Weight | 1705.0000 |
| InChIKey | ZJEDKXXULJUKFQ-UHFFFAOYSA-N |
| InChI | InChI=1S/C31H35N9O3.C31H35N9O2.C28H31N9O2S/c1-19-10-12-33-25(15-19)36-31(42)23-9-6-20(16-24(23)43-3)28-27-29(32)34-18-35-30(27)40(37-28)22-11-14-39(17-22)26(41)5-4-13-38(2)21-7-8-21;1-3-20-12-14-33-25(17-20)36-31(42)22-8-6-21(7-9-22)28-27-29(32)34-19-35-30(27)40(37-28)24-13-16-39(18-24)26(41)5-4-15-38(2)23-10-11-23;1-17-14-30-28(40-17)33-27(39)19-7-5-18(6-8-19)24-23-25(29)31-16-32-26(23)37(34-24)21-11-13-36(15-21)22(38)4-3-12-35(2)20-9-10-20/h4-6,9-10,12,15-16,18,21-22H,7-8,11,13-14,17H2,1-3H3,(H2,32,34,35)(H,33,36,42);4-9,12,14,17,19,23-24H,3,10-11,13,15-16,18H2,1-2H3,(H2,32,34,35)(H,33,36,42);3-8,14,16,20-21H,9-13,15H2,1-2H3,(H2,29,31,32)(H,30,33,39) |
| XLogP | 0.0000 |
| ExactMass | 1703.8098 |
| MonoisotopicMass | 1703.8098 |
| TPSA | 443.0000 |
| Complexity | 2920.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 6 |
| HBondAcceptorCount | 26 |
| RotatableBondCount | 26 |
| HeavyAtomCount | 125 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 3 |
| DefinedAtomStereoCount | 0 |
| UndefinedAtomStereoCount | 3 |
| BondStereoCount | 3 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 3 |
| CovalentUnitCount | 3 |
| PatentCount | 0 |
| PatentFamilyCount | 0 |
| LiteratureCount | 0 |