[4-cyclopropyl-2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]pyrimidin-5-yl]methanol;[4-cyclopropyl-2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]pyrimidin-5-yl]methanol;(1R)-2-(4,5-dimethylpyrimidin-2-yl)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;(1R)-8-ethyl-2-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]methanol;2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N,N,4-trimethylpyrimidine-5-carboxamide
C138H178F3N31O17S6 — CID 158822456
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[4-cyclopropyl-2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]pyrimidin-5-yl]methanol;[4-cyclopropyl-2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]pyrimidin-5-yl]methanol;(1R)-2-(4,5-dimethylpyrimidin-2-yl)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;(1R)-8-ethyl-2-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]methanol;2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N,N,4-trimethylpyrimidine-5-carboxamide
SMILESCCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(=O)N(C)C)c(C)n1)[C@H]3C(C)C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(F)(F)F)c(OC)n1)[C@@H]3C(C)C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C)c(C)n1)[C@@H]3C(C)C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(CO)c(C)n1)[C@@H]3C(C)C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(CO)c(C2CC2)n1)[C@@H]3C(C)C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(CO)c(C2CC2)n1)[C@H]3C(C)C
InChIInChI=1S/C24H32N6O3S.2C24H31N5O3S.C22H26F3N5O3S.C22H29N5O3S.C22H29N5O2S/c1-8-16-11-18-19(12-20(16)34(7,32)33)29-9-10-30(21(14(2)3)22(29)27-18)24-25-13-17(15(4)26-24)23(31)28(5)6;2*1-5-15-10-18-19(11-20(15)33(4,31)32)28-8-9-29(22(14(2)3)23(28)26-18)24-25-12-17(13-30)21(27-24)16-6-7-16;1-6-13-9-15-16(10-17(13)34(5,31)32)29-7-8-30(18(12(2)3)19(29)27-15)21-26-11-14(22(23,24)25)20(28-21)33-4;1-6-15-9-17-18(10-19(15)31(5,29)30)26-7-8-27(20(13(2)3)21(26)25-17)22-23-11-16(12-28)14(4)24-22;1-7-16-10-17-18(11-19(16)30(6,28)29)26-8-9-27(20(13(2)3)21(26)25-17)22-23-12-14(4)15(5)24-22/h11-14,21H,8-10H2,1-7H3;2*10-12,14,16,22,30H,5-9,13H2,1-4H3;9-12,18H,6-8H2,1-5H3;9-11,13,20,28H,6-8,12H2,1-5H3;10-13,20H,7-9H2,1-6H3/t21-;2*22-;18-;2*20-/m010111/s1
InChIKeyIWAVIRLICHXKIT-MVZOMQIVSA-N
MW2792.54 g/mol
LogP20.25
Rot. Bonds31
About [4-cyclopropyl-2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]pyrimidin-5-yl]methanol;[4-cyclopropyl-2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]pyrimidin-5-yl]methanol;(1R)-2-(4,5-dimethylpyrimidin-2-yl)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;(1R)-8-ethyl-2-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]methanol;2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N,N,4-trimethylpyrimidine-5-carboxamide
[4-cyclopropyl-2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]pyrimidin-5-yl]methanol;[4-cyclopropyl-2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]pyrimidin-5-yl]methanol;(1R)-2-(4,5-dimethylpyrimidin-2-yl)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;(1R)-8-ethyl-2-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]methanol;2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N,N,4-trimethylpyrimidine-5-carboxamide (PubChem CID 158822456) has the molecular formula C138H178F3N31O17S6 and a molecular weight of 2792.54 g/mol. Its IUPAC name is [4-cyclopropyl-2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]pyrimidin-5-yl]methanol;[4-cyclopropyl-2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]pyrimidin-5-yl]methanol;(1R)-2-(4,5-dimethylpyrimidin-2-yl)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;(1R)-8-ethyl-2-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]methanol;2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N,N,4-trimethylpyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | [4-cyclopropyl-2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]pyrimidin-5-yl]methanol;[4-cyclopropyl-2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]pyrimidin-5-yl]methanol;(1R)-2-(4,5-dimethylpyrimidin-2-yl)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;(1R)-8-ethyl-2-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]methanol;2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N,N,4-trimethylpyrimidine-5-carboxamide |
|---|---|
| PubChem CID | 158822456 |
| Molecular Formula | C138H178F3N31O17S6 |
| Molecular Weight | 2792.54 g/mol |
| Exact Mass | 2790.23 |
| IUPAC Name | [4-cyclopropyl-2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]pyrimidin-5-yl]methanol;[4-cyclopropyl-2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]pyrimidin-5-yl]methanol;(1R)-2-(4,5-dimethylpyrimidin-2-yl)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;(1R)-8-ethyl-2-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]methanol;2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N,N,4-trimethylpyrimidine-5-carboxamide |
| SMILES | CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(=O)N(C)C)c(C)n1)[C@H]3C(C)C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(F)(F)F)c(OC)n1)[C@@H]3C(C)C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C)c(C)n1)[C@@H]3C(C)C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(CO)c(C)n1)[C@@H]3C(C)C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(CO)c(C2CC2)n1)[C@@H]3C(C)C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(CO)c(C2CC2)n1)[C@H]3C(C)C |
| InChI | InChI=1S/C24H32N6O3S.2C24H31N5O3S.C22H26F3N5O3S.C22H29N5O3S.C22H29N5O2S/c1-8-16-11-18-19(12-20(16)34(7,32)33)29-9-10-30(21(14(2)3)22(29)27-18)24-25-13-17(15(4)26-24)23(31)28(5)6;2*1-5-15-10-18-19(11-20(15)33(4,31)32)28-8-9-29(22(14(2)3)23(28)26-18)24-25-12-17(13-30)21(27-24)16-6-7-16;1-6-13-9-15-16(10-17(13)34(5,31)32)29-7-8-30(18(12(2)3)19(29)27-15)21-26-11-14(22(23,24)25)20(28-21)33-4;1-6-15-9-17-18(10-19(15)31(5,29)30)26-7-8-27(20(13(2)3)21(26)25-17)22-23-11-16(12-28)14(4)24-22;1-7-16-10-17-18(11-19(16)30(6,28)29)26-8-9-27(20(13(2)3)21(26)25-17)22-23-12-14(4)15(5)24-22/h11-14,21H,8-10H2,1-7H3;2*10-12,14,16,22,30H,5-9,13H2,1-4H3;9-12,18H,6-8H2,1-5H3;9-11,13,20,28H,6-8,12H2,1-5H3;10-13,20H,7-9H2,1-6H3/t21-;2*22-;18-;2*20-/m010111/s1 |
| InChIKey | IWAVIRLICHXKIT-MVZOMQIVSA-N |
| XLogP | 20.25 |
| TPSA | 576.11 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 47 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 195 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2792.54 |
| LogP ≤ 5 | 20.25 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 47 |
Frequently Asked Questions
What is the IUPAC name of [4-cyclopropyl-2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]pyrimidin-5-yl]methanol;[4-cyclopropyl-2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]pyrimidin-5-yl]methanol;(1R)-2-(4,5-dimethylpyrimidin-2-yl)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;(1R)-8-ethyl-2-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]methanol;2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N,N,4-trimethylpyrimidine-5-carboxamide?
The IUPAC name of [4-cyclopropyl-2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]pyrimidin-5-yl]methanol;[4-cyclopropyl-2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]pyrimidin-5-yl]methanol;(1R)-2-(4,5-dimethylpyrimidin-2-yl)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;(1R)-8-ethyl-2-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]methanol;2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N,N,4-trimethylpyrimidine-5-carboxamide (CID 158822456) is [4-cyclopropyl-2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]pyrimidin-5-yl]methanol;[4-cyclopropyl-2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]pyrimidin-5-yl]methanol;(1R)-2-(4,5-dimethylpyrimidin-2-yl)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;(1R)-8-ethyl-2-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]methanol;2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N,N,4-trimethylpyrimidine-5-carboxamide.
What is the SMILES notation for [4-cyclopropyl-2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]pyrimidin-5-yl]methanol;[4-cyclopropyl-2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]pyrimidin-5-yl]methanol;(1R)-2-(4,5-dimethylpyrimidin-2-yl)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;(1R)-8-ethyl-2-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]methanol;2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N,N,4-trimethylpyrimidine-5-carboxamide?
The canonical SMILES for [4-cyclopropyl-2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]pyrimidin-5-yl]methanol;[4-cyclopropyl-2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]pyrimidin-5-yl]methanol;(1R)-2-(4,5-dimethylpyrimidin-2-yl)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;(1R)-8-ethyl-2-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]methanol;2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N,N,4-trimethylpyrimidine-5-carboxamide is CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(=O)N(C)C)c(C)n1)[C@H]3C(C)C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(F)(F)F)c(OC)n1)[C@@H]3C(C)C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C)c(C)n1)[C@@H]3C(C)C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(CO)c(C)n1)[C@@H]3C(C)C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(CO)c(C2CC2)n1)[C@@H]3C(C)C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(CO)c(C2CC2)n1)[C@H]3C(C)C.
What is the InChIKey of [4-cyclopropyl-2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]pyrimidin-5-yl]methanol;[4-cyclopropyl-2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]pyrimidin-5-yl]methanol;(1R)-2-(4,5-dimethylpyrimidin-2-yl)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;(1R)-8-ethyl-2-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]methanol;2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N,N,4-trimethylpyrimidine-5-carboxamide?
The InChIKey is IWAVIRLICHXKIT-MVZOMQIVSA-N. The full InChI is InChI=1S/C24H32N6O3S.2C24H31N5O3S.C22H26F3N5O3S.C22H29N5O3S.C22H29N5O2S/c1-8-16-11-18-19(12-20(16)34(7,32)33)29-9-10-30(21(14(2)3)22(29)27-18)24-25-13-17(15(4)26-24)23(31)28(5)6;2*1-5-15-10-18-19(11-20(15)33(4,31)32)28-8-9-29(22(14(2)3)23(28)26-18)24-25-12-17(13-30)21(27-24)16-6-7-16;1-6-13-9-15-16(10-17(13)34(5,31)32)29-7-8-30(18(12(2)3)19(29)27-15)21-26-11-14(22(23,24)25)20(28-21)33-4;1-6-15-9-17-18(10-19(15)31(5,29)30)26-7-8-27(20(13(2)3)21(26)25-17)22-23-11-16(12-28)14(4)24-22;1-7-16-10-17-18(11-19(16)30(6,28)29)26-8-9-27(20(13(2)3)21(26)25-17)22-23-12-14(4)15(5)24-22/h11-14,21H,8-10H2,1-7H3;2*10-12,14,16,22,30H,5-9,13H2,1-4H3;9-12,18H,6-8H2,1-5H3;9-11,13,20,28H,6-8,12H2,1-5H3;10-13,20H,7-9H2,1-6H3/t21-;2*22-;18-;2*20-/m010111/s1.
What are the key properties of [4-cyclopropyl-2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]pyrimidin-5-yl]methanol;[4-cyclopropyl-2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]pyrimidin-5-yl]methanol;(1R)-2-(4,5-dimethylpyrimidin-2-yl)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;(1R)-8-ethyl-2-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]methanol;2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N,N,4-trimethylpyrimidine-5-carboxamide?
[4-cyclopropyl-2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]pyrimidin-5-yl]methanol;[4-cyclopropyl-2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]pyrimidin-5-yl]methanol;(1R)-2-(4,5-dimethylpyrimidin-2-yl)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;(1R)-8-ethyl-2-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]methanol;2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N,N,4-trimethylpyrimidine-5-carboxamide has a molecular weight of 2792.54 g/mol, XLogP of 20.25, 31 rotatable bonds, 3 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclopropyl-2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]pyrimidin-5-yl]methanol;[4-cyclopropyl-2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]pyrimidin-5-yl]methanol;(1R)-2-(4,5-dimethylpyrimidin-2-yl)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;(1R)-8-ethyl-2-[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;[2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidin-5-yl]methanol;2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-N,N,4-trimethylpyrimidine-5-carboxamide is sourced from PubChem (CID 158822456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158822456 — identifiers, structure, computed properties (public domain)
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