2-(2-fluorophenyl)-5-[4-[6-[[2-(3-methylphenyl)imidazo[1,2-b]pyridazine-8-carbonyl]amino]-2-pyridinyl]morpholin-2-yl]-N-(6-morpholin-4-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-5-ium-8-carboxamide

C45H40FN12O4+ — CID 123216742

IUPAC2-(2-fluorophenyl)-5-[4-[6-[[2-(3-methylphenyl)imidazo[1,2-b]pyridazine-8-carbonyl]amino]-2-pyridinyl]morpholin-2-yl]-N-(6-morpholin-4-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-5-ium-8-carboxamide
SMILESCc1cccc(-c2cn3nccc(C(=O)Nc4cccc(N5CCOC([n+]6ccc(C(=O)Nc7cccc(N8CCOCC8)n7)c7nc(-c8ccccc8F)cn76)C5)n4)c3n2)c1
InChIInChI=1S/C45H39FN12O4/c1-29-7-4-8-30(25-29)35-26-56-42(48-35)32(15-17-47-56)44(59)52-38-12-6-14-40(51-38)55-21-24-62-41(28-55)57-18-16-33(43-49-36(27-58(43)57)31-9-2-3-10-34(31)46)45(60)53-37-11-5-13-39(50-37)54-19-22-61-23-20-54/h2-18,25-27,41H,19-24,28H2,1H3,(H-,50,51,52,53,59,60)/p+1
InChIKeyDZWRMMVPBDTSNL-UHFFFAOYSA-O
MW831.89 g/mol
LogP5.61
Rot. Bonds9

About 2-(2-fluorophenyl)-5-[4-[6-[[2-(3-methylphenyl)imidazo[1,2-b]pyridazine-8-carbonyl]amino]-2-pyridinyl]morpholin-2-yl]-N-(6-morpholin-4-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-5-ium-8-carboxamide

2-(2-fluorophenyl)-5-[4-[6-[[2-(3-methylphenyl)imidazo[1,2-b]pyridazine-8-carbonyl]amino]-2-pyridinyl]morpholin-2-yl]-N-(6-morpholin-4-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-5-ium-8-carboxamide (PubChem CID 123216742) has the molecular formula C45H40FN12O4+ and a molecular weight of 831.89 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-5-[4-[6-[[2-(3-methylphenyl)imidazo[1,2-b]pyridazine-8-carbonyl]amino]-2-pyridinyl]morpholin-2-yl]-N-(6-morpholin-4-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-5-ium-8-carboxamide.

Molecular Properties

Compound Name2-(2-fluorophenyl)-5-[4-[6-[[2-(3-methylphenyl)imidazo[1,2-b]pyridazine-8-carbonyl]amino]-2-pyridinyl]morpholin-2-yl]-N-(6-morpholin-4-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-5-ium-8-carboxamide
PubChem CID123216742
Molecular FormulaC45H40FN12O4+
Molecular Weight831.89 g/mol
Exact Mass831.33
IUPAC Name2-(2-fluorophenyl)-5-[4-[6-[[2-(3-methylphenyl)imidazo[1,2-b]pyridazine-8-carbonyl]amino]-2-pyridinyl]morpholin-2-yl]-N-(6-morpholin-4-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-5-ium-8-carboxamide
SMILESCc1cccc(-c2cn3nccc(C(=O)Nc4cccc(N5CCOC([n+]6ccc(C(=O)Nc7cccc(N8CCOCC8)n7)c7nc(-c8ccccc8F)cn76)C5)n4)c3n2)c1
InChIInChI=1S/C45H39FN12O4/c1-29-7-4-8-30(25-29)35-26-56-42(48-35)32(15-17-47-56)44(59)52-38-12-6-14-40(51-38)55-21-24-62-41(28-55)57-18-16-33(43-49-36(27-58(43)57)31-9-2-3-10-34(31)46)45(60)53-37-11-5-13-39(50-37)54-19-22-61-23-20-54/h2-18,25-27,41H,19-24,28H2,1H3,(H-,50,51,52,53,59,60)/p+1
InChIKeyDZWRMMVPBDTSNL-UHFFFAOYSA-O
XLogP5.61
TPSA160.29 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.89
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(2-fluorophenyl)-5-[4-[6-[[2-(3-methylphenyl)imidazo[1,2-b]pyridazine-8-carbonyl]amino]-2-pyridinyl]morpholin-2-yl]-N-(6-morpholin-4-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-5-ium-8-carboxamide with MolForge

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Related Compounds

1-(4-{4-Morpholin-4-yl-1-[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]-1h-pyrazolo[3,4-d]pyrimidin-6-yl}phenyl)-3-pyridin-4-ylurea
CID 44182308
1-methyl-4-(morpholine-4-carbonyl)-N-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide
CID 51034710
GSK-3|A inhibitor 13
CID 134551592
Pyrazolo pyrimidine, 5v
CID 44520825
5-methyl-4-[2-methyl-5-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 44450009
US10774086, Example 7
CID 134551551
US10774086, Example 17
CID 134551553
US10774086, Example 13
CID 134551589
US10774086, Example 25
CID 134551606
US10774086, Example 12
CID 134551927
US10774086, Example 18
CID 134551945
US10774086, Example 26
CID 139465943

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-5-[4-[6-[[2-(3-methylphenyl)imidazo[1,2-b]pyridazine-8-carbonyl]amino]-2-pyridinyl]morpholin-2-yl]-N-(6-morpholin-4-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-5-ium-8-carboxamide?
The IUPAC name of 2-(2-fluorophenyl)-5-[4-[6-[[2-(3-methylphenyl)imidazo[1,2-b]pyridazine-8-carbonyl]amino]-2-pyridinyl]morpholin-2-yl]-N-(6-morpholin-4-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-5-ium-8-carboxamide (CID 123216742) is 2-(2-fluorophenyl)-5-[4-[6-[[2-(3-methylphenyl)imidazo[1,2-b]pyridazine-8-carbonyl]amino]-2-pyridinyl]morpholin-2-yl]-N-(6-morpholin-4-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-5-ium-8-carboxamide.
What is the SMILES notation for 2-(2-fluorophenyl)-5-[4-[6-[[2-(3-methylphenyl)imidazo[1,2-b]pyridazine-8-carbonyl]amino]-2-pyridinyl]morpholin-2-yl]-N-(6-morpholin-4-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-5-ium-8-carboxamide?
The canonical SMILES for 2-(2-fluorophenyl)-5-[4-[6-[[2-(3-methylphenyl)imidazo[1,2-b]pyridazine-8-carbonyl]amino]-2-pyridinyl]morpholin-2-yl]-N-(6-morpholin-4-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-5-ium-8-carboxamide is Cc1cccc(-c2cn3nccc(C(=O)Nc4cccc(N5CCOC([n+]6ccc(C(=O)Nc7cccc(N8CCOCC8)n7)c7nc(-c8ccccc8F)cn76)C5)n4)c3n2)c1.
What is the InChIKey of 2-(2-fluorophenyl)-5-[4-[6-[[2-(3-methylphenyl)imidazo[1,2-b]pyridazine-8-carbonyl]amino]-2-pyridinyl]morpholin-2-yl]-N-(6-morpholin-4-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-5-ium-8-carboxamide?
The InChIKey is DZWRMMVPBDTSNL-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H39FN12O4/c1-29-7-4-8-30(25-29)35-26-56-42(48-35)32(15-17-47-56)44(59)52-38-12-6-14-40(51-38)55-21-24-62-41(28-55)57-18-16-33(43-49-36(27-58(43)57)31-9-2-3-10-34(31)46)45(60)53-37-11-5-13-39(50-37)54-19-22-61-23-20-54/h2-18,25-27,41H,19-24,28H2,1H3,(H-,50,51,52,53,59,60)/p+1.
What are the key properties of 2-(2-fluorophenyl)-5-[4-[6-[[2-(3-methylphenyl)imidazo[1,2-b]pyridazine-8-carbonyl]amino]-2-pyridinyl]morpholin-2-yl]-N-(6-morpholin-4-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-5-ium-8-carboxamide?
2-(2-fluorophenyl)-5-[4-[6-[[2-(3-methylphenyl)imidazo[1,2-b]pyridazine-8-carbonyl]amino]-2-pyridinyl]morpholin-2-yl]-N-(6-morpholin-4-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-5-ium-8-carboxamide has a molecular weight of 831.89 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-5-[4-[6-[[2-(3-methylphenyl)imidazo[1,2-b]pyridazine-8-carbonyl]amino]-2-pyridinyl]morpholin-2-yl]-N-(6-morpholin-4-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-5-ium-8-carboxamide is sourced from PubChem (CID 123216742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).