N-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]-8-[[4-(methylaminomethyl)-3-[5-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine

C47H52FN11O2S — CID 170110246

About N-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]-8-[[4-(methylaminomethyl)-3-[5-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine

N-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]-8-[[4-(methylaminomethyl)-3-[5-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine (PubChem CID 170110246) has the molecular formula C47H52FN11O2S and a molecular weight of 854.07 g/mol. Its IUPAC name is N-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]-8-[[4-(methylaminomethyl)-3-[5-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine.

Molecular Properties

• Compound Name: N-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]-8-[[4-(methylaminomethyl)-3-[5-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine
• PubChem CID: 170110246
• Molecular Formula: C47H52FN11O2S
• Molecular Weight: 854.07 g/mol
• Exact Mass: 853.40
• IUPAC Name: N-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]-8-[[4-(methylaminomethyl)-3-[5-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine
• SMILES: CNCc1ccc(Cc2nnc(N[C@H](C)c3ccc(F)cc3C)c3cc(N4CCOCC4)cnc23)cc1-c1ccc([C@@H](C)Nc2nnc(C)c3ncc(N4CCOCC4)cc23)s1
• InChI: InChI=1S/C47H52FN11O2S/c1-28-20-34(48)8-9-37(28)29(2)52-47-40-24-36(59-14-18-61-19-15-59)27-51-45(40)41(55-57-47)22-32-6-7-33(25-49-5)38(21-32)43-11-10-42(62-43)30(3)53-46-39-23-35(58-12-16-60-17-13-58)26-50-44(39)31(4)54-56-46/h6-11,20-21,23-24,26-27,29-30,49H,12-19,22,25H2,1-5H3,(H,52,57)(H,53,56)/t29-,30-/m1/s1
• InChIKey: QVXVWZYLFOGCDR-LOYHVIPDSA-N
• XLogP: 8.18
• TPSA: 138.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.07
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]-8-[[4-(methylaminomethyl)-3-[5-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine?

The IUPAC name of N-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]-8-[[4-(methylaminomethyl)-3-[5-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine (CID 170110246) is N-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]-8-[[4-(methylaminomethyl)-3-[5-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine.

What is the SMILES notation for N-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]-8-[[4-(methylaminomethyl)-3-[5-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine?

The canonical SMILES for N-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]-8-[[4-(methylaminomethyl)-3-[5-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine is CNCc1ccc(Cc2nnc(N[C@H](C)c3ccc(F)cc3C)c3cc(N4CCOCC4)cnc23)cc1-c1ccc([C@@H](C)Nc2nnc(C)c3ncc(N4CCOCC4)cc23)s1.

What is the InChIKey of N-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]-8-[[4-(methylaminomethyl)-3-[5-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine?

The InChIKey is QVXVWZYLFOGCDR-LOYHVIPDSA-N. The full InChI is InChI=1S/C47H52FN11O2S/c1-28-20-34(48)8-9-37(28)29(2)52-47-40-24-36(59-14-18-61-19-15-59)27-51-45(40)41(55-57-47)22-32-6-7-33(25-49-5)38(21-32)43-11-10-42(62-43)30(3)53-46-39-23-35(58-12-16-60-17-13-58)26-50-44(39)31(4)54-56-46/h6-11,20-21,23-24,26-27,29-30,49H,12-19,22,25H2,1-5H3,(H,52,57)(H,53,56)/t29-,30-/m1/s1.

What are the key properties of N-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]-8-[[4-(methylaminomethyl)-3-[5-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine?

N-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]-8-[[4-(methylaminomethyl)-3-[5-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine has a molecular weight of 854.07 g/mol, XLogP of 8.18, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(4-fluoro-2-methylphenyl)ethyl]-8-[[4-(methylaminomethyl)-3-[5-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-amine is sourced from PubChem (CID 170110246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).