Tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[2-ethyl-7-methyl-3-(methylamino)imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;N-(2-ethyl-7-methyl-6-piperazin-1-ylimidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine
C73H92F2N16O4S2 — CID 159645011
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[2-ethyl-7-methyl-3-(methylamino)imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;N-(2-ethyl-7-methyl-6-piperazin-1-ylimidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine
SMILESCCc1nc2cc(C)c(C3CCN(C(=O)OC(C)(C)C)CC3)cn2c1NC.CCc1nc2cc(C)c(N3CCNCC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.CCc1nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C28H33FN6O2S.C24H27FN6S.C21H32N4O2/c1-6-22-25(32(5)26-31-23(18-38-26)19-7-9-20(29)10-8-19)35-17-21(11-12-24(35)30-22)33-13-15-34(16-14-33)27(36)37-28(2,3)4;1-4-19-23(29(3)24-28-20(15-32-24)17-5-7-18(25)8-6-17)31-14-21(16(2)13-22(31)27-19)30-11-9-26-10-12-30;1-7-17-19(22-6)25-13-16(14(2)12-18(25)23-17)15-8-10-24(11-9-15)20(26)27-21(3,4)5/h7-12,17-18H,6,13-16H2,1-5H3;5-8,13-15,26H,4,9-12H2,1-3H3;12-13,15,22H,7-11H2,1-6H3
InChIKeyMQVPLMLBQTWSTP-UHFFFAOYSA-N
MW1359.78 g/mol
LogP14.99
Rot. Bonds13
About Tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[2-ethyl-7-methyl-3-(methylamino)imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;N-(2-ethyl-7-methyl-6-piperazin-1-ylimidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine
Tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[2-ethyl-7-methyl-3-(methylamino)imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;N-(2-ethyl-7-methyl-6-piperazin-1-ylimidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine (PubChem CID 159645011) has the molecular formula C73H92F2N16O4S2 and a molecular weight of 1359.78 g/mol. Its IUPAC name is tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[2-ethyl-7-methyl-3-(methylamino)imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;N-(2-ethyl-7-methyl-6-piperazin-1-ylimidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine.
Molecular Properties
| Compound Name | Tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[2-ethyl-7-methyl-3-(methylamino)imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;N-(2-ethyl-7-methyl-6-piperazin-1-ylimidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine |
|---|---|
| PubChem CID | 159645011 |
| Molecular Formula | C73H92F2N16O4S2 |
| Molecular Weight | 1359.78 g/mol |
| Exact Mass | 1358.69 |
| IUPAC Name | tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[2-ethyl-7-methyl-3-(methylamino)imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;N-(2-ethyl-7-methyl-6-piperazin-1-ylimidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine |
| SMILES | CCc1nc2cc(C)c(C3CCN(C(=O)OC(C)(C)C)CC3)cn2c1NC.CCc1nc2cc(C)c(N3CCNCC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.CCc1nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1 |
| InChI | InChI=1S/C28H33FN6O2S.C24H27FN6S.C21H32N4O2/c1-6-22-25(32(5)26-31-23(18-38-26)19-7-9-20(29)10-8-19)35-17-21(11-12-24(35)30-22)33-13-15-34(16-14-33)27(36)37-28(2,3)4;1-4-19-23(29(3)24-28-20(15-32-24)17-5-7-18(25)8-6-17)31-14-21(16(2)13-22(31)27-19)30-11-9-26-10-12-30;1-7-17-19(22-6)25-13-16(14(2)12-18(25)23-17)15-8-10-24(11-9-15)20(26)27-21(3,4)5/h7-12,17-18H,6,13-16H2,1-5H3;5-8,13-15,26H,4,9-12H2,1-3H3;12-13,15,22H,7-11H2,1-6H3 |
| InChIKey | MQVPLMLBQTWSTP-UHFFFAOYSA-N |
| XLogP | 14.99 |
| TPSA | 173.78 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 97 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1359.78 |
| LogP ≤ 5 | 14.99 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 20 |
Frequently Asked Questions
What is the IUPAC name of Tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[2-ethyl-7-methyl-3-(methylamino)imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;N-(2-ethyl-7-methyl-6-piperazin-1-ylimidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine?
The IUPAC name of Tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[2-ethyl-7-methyl-3-(methylamino)imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;N-(2-ethyl-7-methyl-6-piperazin-1-ylimidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine (CID 159645011) is tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[2-ethyl-7-methyl-3-(methylamino)imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;N-(2-ethyl-7-methyl-6-piperazin-1-ylimidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for Tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[2-ethyl-7-methyl-3-(methylamino)imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;N-(2-ethyl-7-methyl-6-piperazin-1-ylimidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine?
The canonical SMILES for Tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[2-ethyl-7-methyl-3-(methylamino)imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;N-(2-ethyl-7-methyl-6-piperazin-1-ylimidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine is CCc1nc2cc(C)c(C3CCN(C(=O)OC(C)(C)C)CC3)cn2c1NC.CCc1nc2cc(C)c(N3CCNCC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.CCc1nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of Tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[2-ethyl-7-methyl-3-(methylamino)imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;N-(2-ethyl-7-methyl-6-piperazin-1-ylimidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine?
The InChIKey is MQVPLMLBQTWSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O2S.C24H27FN6S.C21H32N4O2/c1-6-22-25(32(5)26-31-23(18-38-26)19-7-9-20(29)10-8-19)35-17-21(11-12-24(35)30-22)33-13-15-34(16-14-33)27(36)37-28(2,3)4;1-4-19-23(29(3)24-28-20(15-32-24)17-5-7-18(25)8-6-17)31-14-21(16(2)13-22(31)27-19)30-11-9-26-10-12-30;1-7-17-19(22-6)25-13-16(14(2)12-18(25)23-17)15-8-10-24(11-9-15)20(26)27-21(3,4)5/h7-12,17-18H,6,13-16H2,1-5H3;5-8,13-15,26H,4,9-12H2,1-3H3;12-13,15,22H,7-11H2,1-6H3.
What are the key properties of Tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[2-ethyl-7-methyl-3-(methylamino)imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;N-(2-ethyl-7-methyl-6-piperazin-1-ylimidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine?
Tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[2-ethyl-7-methyl-3-(methylamino)imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;N-(2-ethyl-7-methyl-6-piperazin-1-ylimidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine has a molecular weight of 1359.78 g/mol, XLogP of 14.99, 13 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[2-ethyl-7-methyl-3-(methylamino)imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate;N-(2-ethyl-7-methyl-6-piperazin-1-ylimidazo[1,2-a]pyridin-3-yl)-4-(4-fluorophenyl)-N-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 159645011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159645011 — identifiers, structure, computed properties (public domain)
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