4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-ethylpyrazole-3-carboxylic acid;N-cyclopropyl-6-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
C43H51N17O6 — CID 158002417
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-ethylpyrazole-3-carboxylic acid;N-cyclopropyl-6-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCCn1cc(Nc2cc(N(C)Cc3ccc(OC)cc3)c3ncc(C(=O)NC4CC4)n3n2)c(C(=O)O)n1.CCn1cc(Nc2cc(NC)c3ncc(C(=O)NC4CC4)n3n2)c(C(=O)NC)n1
InChIInChI=1S/C25H28N8O4.C18H23N9O2/c1-4-32-14-18(22(30-32)25(35)36)28-21-11-19(31(2)13-15-5-9-17(37-3)10-6-15)23-26-12-20(33(23)29-21)24(34)27-16-7-8-16;1-4-26-9-12(15(25-26)18(29)20-3)23-14-7-11(19-2)16-21-8-13(27(16)24-14)17(28)22-10-5-6-10/h5-6,9-12,14,16H,4,7-8,13H2,1-3H3,(H,27,34)(H,28,29)(H,35,36);7-10,19H,4-6H2,1-3H3,(H,20,29)(H,22,28)(H,23,24)
InChIKeyFDWUTYLLEHROHC-UHFFFAOYSA-N
MW901.99 g/mol
LogP3.91
Rot. Bonds17
About 4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-ethylpyrazole-3-carboxylic acid;N-cyclopropyl-6-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-ethylpyrazole-3-carboxylic acid;N-cyclopropyl-6-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 158002417) has the molecular formula C43H51N17O6 and a molecular weight of 901.99 g/mol. Its IUPAC name is 4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-ethylpyrazole-3-carboxylic acid;N-cyclopropyl-6-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.
Molecular Properties
| Compound Name | 4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-ethylpyrazole-3-carboxylic acid;N-cyclopropyl-6-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide |
|---|---|
| PubChem CID | 158002417 |
| Molecular Formula | C43H51N17O6 |
| Molecular Weight | 901.99 g/mol |
| Exact Mass | 901.42 |
| IUPAC Name | 4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-ethylpyrazole-3-carboxylic acid;N-cyclopropyl-6-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide |
| SMILES | CCn1cc(Nc2cc(N(C)Cc3ccc(OC)cc3)c3ncc(C(=O)NC4CC4)n3n2)c(C(=O)O)n1.CCn1cc(Nc2cc(NC)c3ncc(C(=O)NC4CC4)n3n2)c(C(=O)NC)n1 |
| InChI | InChI=1S/C25H28N8O4.C18H23N9O2/c1-4-32-14-18(22(30-32)25(35)36)28-21-11-19(31(2)13-15-5-9-17(37-3)10-6-15)23-26-12-20(33(23)29-21)24(34)27-16-7-8-16;1-4-26-9-12(15(25-26)18(29)20-3)23-14-7-11(19-2)16-21-8-13(27(16)24-14)17(28)22-10-5-6-10/h5-6,9-12,14,16H,4,7-8,13H2,1-3H3,(H,27,34)(H,28,29)(H,35,36);7-10,19H,4-6H2,1-3H3,(H,20,29)(H,22,28)(H,23,24) |
| InChIKey | FDWUTYLLEHROHC-UHFFFAOYSA-N |
| XLogP | 3.91 |
| TPSA | 269.18 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 66 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 901.99 |
| LogP ≤ 5 | 3.91 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 19 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-ethylpyrazole-3-carboxylic acid;N-cyclopropyl-6-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-ethylpyrazole-3-carboxylic acid;N-cyclopropyl-6-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 158002417) is 4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-ethylpyrazole-3-carboxylic acid;N-cyclopropyl-6-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-ethylpyrazole-3-carboxylic acid;N-cyclopropyl-6-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-ethylpyrazole-3-carboxylic acid;N-cyclopropyl-6-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is CCn1cc(Nc2cc(N(C)Cc3ccc(OC)cc3)c3ncc(C(=O)NC4CC4)n3n2)c(C(=O)O)n1.CCn1cc(Nc2cc(NC)c3ncc(C(=O)NC4CC4)n3n2)c(C(=O)NC)n1.
What is the InChIKey of 4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-ethylpyrazole-3-carboxylic acid;N-cyclopropyl-6-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is FDWUTYLLEHROHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O4.C18H23N9O2/c1-4-32-14-18(22(30-32)25(35)36)28-21-11-19(31(2)13-15-5-9-17(37-3)10-6-15)23-26-12-20(33(23)29-21)24(34)27-16-7-8-16;1-4-26-9-12(15(25-26)18(29)20-3)23-14-7-11(19-2)16-21-8-13(27(16)24-14)17(28)22-10-5-6-10/h5-6,9-12,14,16H,4,7-8,13H2,1-3H3,(H,27,34)(H,28,29)(H,35,36);7-10,19H,4-6H2,1-3H3,(H,20,29)(H,22,28)(H,23,24).
What are the key properties of 4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-ethylpyrazole-3-carboxylic acid;N-cyclopropyl-6-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?
4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-ethylpyrazole-3-carboxylic acid;N-cyclopropyl-6-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 901.99 g/mol, XLogP of 3.91, 17 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-ethylpyrazole-3-carboxylic acid;N-cyclopropyl-6-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 158002417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158002417 — identifiers, structure, computed properties (public domain)
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