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

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).