C108H114Cl2F3N21O7S — CID 158372571
(2R)-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-methyl-4-[6-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide;(3R)-3-(3-chlorophenyl)-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;(2R)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-4-[6-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 158372571) has the molecular formula C108H114Cl2F3N21O7S and a molecular weight of 1978.21 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-methyl-4-[6-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide;(3R)-3-(3-chlorophenyl)-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;(2R)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-4-[6-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-(trifluoromethoxy)benzenesulfonamide.
| Compound Name | (2R)-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-methyl-4-[6-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide;(3R)-3-(3-chlorophenyl)-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;(2R)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-4-[6-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-(trifluoromethoxy)benzenesulfonamide |
|---|---|
| PubChem CID | 158372571 |
| Molecular Formula | C108H114Cl2F3N21O7S |
| Molecular Weight | 1978.21 g/mol |
| Exact Mass | 1975.83 |
| IUPAC Name | (2R)-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-methyl-4-[6-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide;(3R)-3-(3-chlorophenyl)-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;(2R)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-4-[6-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide;N-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-(trifluoromethoxy)benzenesulfonamide |
| SMILES | COc1cccc([C@H](C)NC(=O)N2CCN(c3ncnc4c3C=C(c3ccc(C)cc3)C4)C[C@H]2C)c1.Cc1ccc(-c2cc3c(N4CCN(C(=O)C[C@@H](C)c5cccc(Cl)c5)CC4)ncnc3[nH]2)cc1.Cc1ccc(-c2cc3c(N4CCN(NS(=O)(=O)c5ccc(OC(F)(F)F)cc5)CC4)ncnc3[nH]2)cc1.Cc1ccc(C2=Cc3c(ncnc3N3CCN(C(=O)N[C@@H](C)c4ccc(Cl)cc4)[C@H](C)C3)C2)cc1 |
| InChI | InChI=1S/C29H33N5O2.C28H30ClN5O.C27H28ClN5O.C24H23F3N6O3S/c1-19-8-10-22(11-9-19)24-15-26-27(16-24)30-18-31-28(26)33-12-13-34(20(2)17-33)29(35)32-21(3)23-6-5-7-25(14-23)36-4;1-18-4-6-22(7-5-18)23-14-25-26(15-23)30-17-31-27(25)33-12-13-34(19(2)16-33)28(35)32-20(3)21-8-10-24(29)11-9-21;1-18-6-8-20(9-7-18)24-16-23-26(31-24)29-17-30-27(23)33-12-10-32(11-13-33)25(34)14-19(2)21-4-3-5-22(28)15-21;1-16-2-4-17(5-3-16)21-14-20-22(30-21)28-15-29-23(20)32-10-12-33(13-11-32)31-37(34,35)19-8-6-18(7-9-19)36-24(25,26)27/h5-11,14-15,18,20-21H,12-13,16-17H2,1-4H3,(H,32,35);4-11,14,17,19-20H,12-13,15-16H2,1-3H3,(H,32,35);3-9,15-17,19H,10-14H2,1-2H3,(H,29,30,31);2-9,14-15,31H,10-13H2,1H3,(H,28,29,30)/t20-,21+;19-,20+;19-;/m111./s1 |
| InChIKey | GUUHTBXOMUCAJS-CEIFCBCGSA-N |
| XLogP | 19.66 |
| TPSA | 300.52 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 142 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1978.21 |
| LogP ≤ 5 | 19.66 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 20 |