C154H204ClFN38O11 — CID 158577119
[4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]methanone;[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]methanone;[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]methanone;[4-[(2-methyl-4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]methanone;[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]methanone;[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone;[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]-[4-[(3-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 158577119) has the molecular formula C154H204ClFN38O11 and a molecular weight of 2818.03 g/mol. Its IUPAC name is [4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]methanone;[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]methanone;[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]methanone;[4-[(2-methyl-4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]methanone;[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]methanone;[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone;[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]-[4-[(3-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]methanone.
| Compound Name | [4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]methanone;[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]methanone;[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]methanone;[4-[(2-methyl-4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]methanone;[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]methanone;[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone;[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]-[4-[(3-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]methanone |
|---|---|
| PubChem CID | 158577119 |
| Molecular Formula | C154H204ClFN38O11 |
| Molecular Weight | 2818.03 g/mol |
| Exact Mass | 2815.62 |
| IUPAC Name | [4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]methanone;[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]methanone;[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]methanone;[4-[(2-methyl-4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]methanone;[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]methanone;[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone;[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]-[4-[(3-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]methanone |
| SMILES | C=C(C)N(C)c1cnn(C(=O)N2CCN(Cc3ccc(N4CCOCC4)cc3C)CC2)c1.C=C(C)N(C)c1cnn(C(=O)N2CCN(Cc3ccc(N4CCOCC4)cc3Cl)CC2)c1.C=C(C)N(C)c1cnn(C(=O)N2CCN(Cc3cccc(C)c3)CC2)c1.C=C(C)N(C)c1cnn(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c1.C=C(C)N(C)c1cnn(C(=O)N2CCN(Cc3cccc(N4CCCC4)c3)CC2)c1.C=C(C)N(C)c1cnn(C(=O)N2CCN(Cc3cccc(OC)c3)CC2)c1.C=C(C)N(C)c1cnn(C(=O)N2CCN(Cc3cccc(Oc4ccccc4)c3)CC2)c1 |
| InChI | InChI=1S/C25H29N5O2.C24H34N6O2.C23H31ClN6O2.C23H32N6O.C20H27N5O2.C20H27N5O.C19H24FN5O/c1-20(2)27(3)22-17-26-30(19-22)25(31)29-14-12-28(13-15-29)18-21-8-7-11-24(16-21)32-23-9-5-4-6-10-23;1-19(2)26(4)23-16-25-30(18-23)24(31)29-9-7-27(8-10-29)17-21-5-6-22(15-20(21)3)28-11-13-32-14-12-28;1-18(2)26(3)21-15-25-30(17-21)23(31)29-8-6-27(7-9-29)16-19-4-5-20(14-22(19)24)28-10-12-32-13-11-28;1-19(2)25(3)22-16-24-29(18-22)23(30)28-13-11-26(12-14-28)17-20-7-6-8-21(15-20)27-9-4-5-10-27;1-16(2)22(3)18-13-21-25(15-18)20(26)24-10-8-23(9-11-24)14-17-6-5-7-19(12-17)27-4;1-16(2)22(4)19-13-21-25(15-19)20(26)24-10-8-23(9-11-24)14-18-7-5-6-17(3)12-18;1-15(2)22(3)18-12-21-25(14-18)19(26)24-9-7-23(8-10-24)13-16-5-4-6-17(20)11-16/h4-11,16-17,19H,1,12-15,18H2,2-3H3;5-6,15-16,18H,1,7-14,17H2,2-4H3;4-5,14-15,17H,1,6-13,16H2,2-3H3;6-8,15-16,18H,1,4-5,9-14,17H2,2-3H3;5-7,12-13,15H,1,8-11,14H2,2-4H3;5-7,12-13,15H,1,8-11,14H2,2-4H3;4-6,11-12,14H,1,7-10,13H2,2-3H3 |
| InChIKey | HSUJYLJOYULDQG-UHFFFAOYSA-N |
| XLogP | 21.96 |
| TPSA | 358.91 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 42 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 205 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2818.03 |
| LogP ≤ 5 | 21.96 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 42 |
| Structural Alerts | {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'} |
|---|