6-chloro-N-cyclopropyl-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide;6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;cyclopropanamine;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate
C56H61Cl3N14O8 — CID 161119842
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-chloro-N-cyclopropyl-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide;6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;cyclopropanamine;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1cnc2c(N(C)Cc3ccc(OC)cc3)cc(Cl)nn12.COc1ccc(CN(C)c2cc(Cl)nn3c(C(=O)NC4CC4)cnc23)cc1.COc1ccc(CN(C)c2cc(Cl)nn3c(C(=O)O)cnc23)cc1.NC1CC1
InChIInChI=1S/C19H20ClN5O2.C18H19ClN4O3.C16H15ClN4O3.C3H7N/c1-24(11-12-3-7-14(27-2)8-4-12)15-9-17(20)23-25-16(10-21-18(15)25)19(26)22-13-5-6-13;1-4-26-18(24)15-10-20-17-14(9-16(19)21-23(15)17)22(2)11-12-5-7-13(25-3)8-6-12;1-20(9-10-3-5-11(24-2)6-4-10)12-7-14(17)19-21-13(16(22)23)8-18-15(12)21;4-3-1-2-3/h3-4,7-10,13H,5-6,11H2,1-2H3,(H,22,26);5-10H,4,11H2,1-3H3;3-8H,9H2,1-2H3,(H,22,23);3H,1-2,4H2
InChIKeyUKUNWXYYGQRCOW-UHFFFAOYSA-N
MW1164.55 g/mol
LogP8.96
Rot. Bonds17
About 6-chloro-N-cyclopropyl-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide;6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;cyclopropanamine;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate
6-chloro-N-cyclopropyl-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide;6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;cyclopropanamine;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate (PubChem CID 161119842) has the molecular formula C56H61Cl3N14O8 and a molecular weight of 1164.55 g/mol. Its IUPAC name is 6-chloro-N-cyclopropyl-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide;6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;cyclopropanamine;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate.
Molecular Properties
| Compound Name | 6-chloro-N-cyclopropyl-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide;6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;cyclopropanamine;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate |
|---|---|
| PubChem CID | 161119842 |
| Molecular Formula | C56H61Cl3N14O8 |
| Molecular Weight | 1164.55 g/mol |
| Exact Mass | 1162.39 |
| IUPAC Name | 6-chloro-N-cyclopropyl-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide;6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;cyclopropanamine;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate |
| SMILES | CCOC(=O)c1cnc2c(N(C)Cc3ccc(OC)cc3)cc(Cl)nn12.COc1ccc(CN(C)c2cc(Cl)nn3c(C(=O)NC4CC4)cnc23)cc1.COc1ccc(CN(C)c2cc(Cl)nn3c(C(=O)O)cnc23)cc1.NC1CC1 |
| InChI | InChI=1S/C19H20ClN5O2.C18H19ClN4O3.C16H15ClN4O3.C3H7N/c1-24(11-12-3-7-14(27-2)8-4-12)15-9-17(20)23-25-16(10-21-18(15)25)19(26)22-13-5-6-13;1-4-26-18(24)15-10-20-17-14(9-16(19)21-23(15)17)22(2)11-12-5-7-13(25-3)8-6-12;1-20(9-10-3-5-11(24-2)6-4-10)12-7-14(17)19-21-13(16(22)23)8-18-15(12)21;4-3-1-2-3/h3-4,7-10,13H,5-6,11H2,1-2H3,(H,22,26);5-10H,4,11H2,1-3H3;3-8H,9H2,1-2H3,(H,22,23);3H,1-2,4H2 |
| InChIKey | UKUNWXYYGQRCOW-UHFFFAOYSA-N |
| XLogP | 8.96 |
| TPSA | 246.70 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 81 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1164.55 |
| LogP ≤ 5 | 8.96 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 20 |
Frequently Asked Questions
What is the IUPAC name of 6-chloro-N-cyclopropyl-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide;6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;cyclopropanamine;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate?
The IUPAC name of 6-chloro-N-cyclopropyl-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide;6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;cyclopropanamine;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate (CID 161119842) is 6-chloro-N-cyclopropyl-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide;6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;cyclopropanamine;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate.
What is the SMILES notation for 6-chloro-N-cyclopropyl-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide;6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;cyclopropanamine;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate?
The canonical SMILES for 6-chloro-N-cyclopropyl-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide;6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;cyclopropanamine;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate is CCOC(=O)c1cnc2c(N(C)Cc3ccc(OC)cc3)cc(Cl)nn12.COc1ccc(CN(C)c2cc(Cl)nn3c(C(=O)NC4CC4)cnc23)cc1.COc1ccc(CN(C)c2cc(Cl)nn3c(C(=O)O)cnc23)cc1.NC1CC1.
What is the InChIKey of 6-chloro-N-cyclopropyl-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide;6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;cyclopropanamine;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate?
The InChIKey is UKUNWXYYGQRCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2.C18H19ClN4O3.C16H15ClN4O3.C3H7N/c1-24(11-12-3-7-14(27-2)8-4-12)15-9-17(20)23-25-16(10-21-18(15)25)19(26)22-13-5-6-13;1-4-26-18(24)15-10-20-17-14(9-16(19)21-23(15)17)22(2)11-12-5-7-13(25-3)8-6-12;1-20(9-10-3-5-11(24-2)6-4-10)12-7-14(17)19-21-13(16(22)23)8-18-15(12)21;4-3-1-2-3/h3-4,7-10,13H,5-6,11H2,1-2H3,(H,22,26);5-10H,4,11H2,1-3H3;3-8H,9H2,1-2H3,(H,22,23);3H,1-2,4H2.
What are the key properties of 6-chloro-N-cyclopropyl-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide;6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;cyclopropanamine;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate?
6-chloro-N-cyclopropyl-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide;6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;cyclopropanamine;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 1164.55 g/mol, XLogP of 8.96, 17 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-cyclopropyl-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide;6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylic acid;cyclopropanamine;ethyl 6-chloro-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 161119842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161119842 — identifiers, structure, computed properties (public domain)
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