N-ethyl-2-[4-[[4-(4-ethylphenyl)-1-[[4-[[4-[4-[2-[4-[[4-(3-fluoro-4-propoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]morpholin-3-yl]-6-[3-fluoro-4-(3,3,3-trifluoropropoxy)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-5-methylpyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]acetamide

C61H65F5N17O5+ — CID 123292907

About N-ethyl-2-[4-[[4-(4-ethylphenyl)-1-[[4-[[4-[4-[2-[4-[[4-(3-fluoro-4-propoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]morpholin-3-yl]-6-[3-fluoro-4-(3,3,3-trifluoropropoxy)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-5-methylpyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]acetamide

N-ethyl-2-[4-[[4-(4-ethylphenyl)-1-[[4-[[4-[4-[2-[4-[[4-(3-fluoro-4-propoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]morpholin-3-yl]-6-[3-fluoro-4-(3,3,3-trifluoropropoxy)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-5-methylpyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]acetamide (PubChem CID 123292907) has the molecular formula C61H65F5N17O5+ and a molecular weight of 1211.29 g/mol. Its IUPAC name is N-ethyl-2-[4-[[4-(4-ethylphenyl)-1-[[4-[[4-[4-[2-[4-[[4-(3-fluoro-4-propoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]morpholin-3-yl]-6-[3-fluoro-4-(3,3,3-trifluoropropoxy)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-5-methylpyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-ethyl-2-[4-[[4-(4-ethylphenyl)-1-[[4-[[4-[4-[2-[4-[[4-(3-fluoro-4-propoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]morpholin-3-yl]-6-[3-fluoro-4-(3,3,3-trifluoropropoxy)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-5-methylpyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]acetamide
• PubChem CID: 123292907
• Molecular Formula: C61H65F5N17O5+
• Molecular Weight: 1211.29 g/mol
• Exact Mass: 1210.53
• IUPAC Name: N-ethyl-2-[4-[[4-(4-ethylphenyl)-1-[[4-[[4-[4-[2-[4-[[4-(3-fluoro-4-propoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]morpholin-3-yl]-6-[3-fluoro-4-(3,3,3-trifluoropropoxy)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-5-methylpyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]acetamide
• SMILES: CCCOc1ccc(-c2nc(Nc3cnn(CC(=O)N4CCOCC4c4nc(Nc5cnn(C[n+]6cc(C)c(-c7ccc(CC)cc7)nc6Nc6cnn(CC(=O)NCC)c6)c5)nc(-c5ccc(OCCC(F)(F)F)c(F)c5)c4C)c3)ncc2C)cc1F
• InChI: InChI=1S/C61H64F5N17O5/c1-7-20-87-50-16-14-42(23-47(50)62)54-37(4)25-68-58(75-54)72-44-26-70-81(30-44)34-53(85)83-19-22-86-35-49(83)57-39(6)56(43-15-17-51(48(63)24-43)88-21-18-61(64,65)66)76-59(77-57)73-45-27-71-82(32-45)36-79-29-38(5)55(41-12-10-40(8-2)11-13-41)78-60(79)74-46-28-69-80(31-46)33-52(84)67-9-3/h10-17,23-32,49H,7-9,18-22,33-36H2,1-6H3,(H3,67,68,72,73,75,76,77,84)/p+1
• InChIKey: UVDAVUQLWODEMB-UHFFFAOYSA-O
• XLogP: 9.90
• TPSA: 234.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.29
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[4-[[4-(4-ethylphenyl)-1-[[4-[[4-[4-[2-[4-[[4-(3-fluoro-4-propoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]morpholin-3-yl]-6-[3-fluoro-4-(3,3,3-trifluoropropoxy)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-5-methylpyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]acetamide?

The IUPAC name of N-ethyl-2-[4-[[4-(4-ethylphenyl)-1-[[4-[[4-[4-[2-[4-[[4-(3-fluoro-4-propoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]morpholin-3-yl]-6-[3-fluoro-4-(3,3,3-trifluoropropoxy)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-5-methylpyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]acetamide (CID 123292907) is N-ethyl-2-[4-[[4-(4-ethylphenyl)-1-[[4-[[4-[4-[2-[4-[[4-(3-fluoro-4-propoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]morpholin-3-yl]-6-[3-fluoro-4-(3,3,3-trifluoropropoxy)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-5-methylpyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]acetamide.

What is the SMILES notation for N-ethyl-2-[4-[[4-(4-ethylphenyl)-1-[[4-[[4-[4-[2-[4-[[4-(3-fluoro-4-propoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]morpholin-3-yl]-6-[3-fluoro-4-(3,3,3-trifluoropropoxy)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-5-methylpyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]acetamide?

The canonical SMILES for N-ethyl-2-[4-[[4-(4-ethylphenyl)-1-[[4-[[4-[4-[2-[4-[[4-(3-fluoro-4-propoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]morpholin-3-yl]-6-[3-fluoro-4-(3,3,3-trifluoropropoxy)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-5-methylpyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]acetamide is CCCOc1ccc(-c2nc(Nc3cnn(CC(=O)N4CCOCC4c4nc(Nc5cnn(C[n+]6cc(C)c(-c7ccc(CC)cc7)nc6Nc6cnn(CC(=O)NCC)c6)c5)nc(-c5ccc(OCCC(F)(F)F)c(F)c5)c4C)c3)ncc2C)cc1F.

What is the InChIKey of N-ethyl-2-[4-[[4-(4-ethylphenyl)-1-[[4-[[4-[4-[2-[4-[[4-(3-fluoro-4-propoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]morpholin-3-yl]-6-[3-fluoro-4-(3,3,3-trifluoropropoxy)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-5-methylpyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]acetamide?

The InChIKey is UVDAVUQLWODEMB-UHFFFAOYSA-O. The full InChI is InChI=1S/C61H64F5N17O5/c1-7-20-87-50-16-14-42(23-47(50)62)54-37(4)25-68-58(75-54)72-44-26-70-81(30-44)34-53(85)83-19-22-86-35-49(83)57-39(6)56(43-15-17-51(48(63)24-43)88-21-18-61(64,65)66)76-59(77-57)73-45-27-71-82(32-45)36-79-29-38(5)55(41-12-10-40(8-2)11-13-41)78-60(79)74-46-28-69-80(31-46)33-52(84)67-9-3/h10-17,23-32,49H,7-9,18-22,33-36H2,1-6H3,(H3,67,68,72,73,75,76,77,84)/p+1.

What are the key properties of N-ethyl-2-[4-[[4-(4-ethylphenyl)-1-[[4-[[4-[4-[2-[4-[[4-(3-fluoro-4-propoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]morpholin-3-yl]-6-[3-fluoro-4-(3,3,3-trifluoropropoxy)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-5-methylpyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]acetamide?

N-ethyl-2-[4-[[4-(4-ethylphenyl)-1-[[4-[[4-[4-[2-[4-[[4-(3-fluoro-4-propoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]morpholin-3-yl]-6-[3-fluoro-4-(3,3,3-trifluoropropoxy)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-5-methylpyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]acetamide has a molecular weight of 1211.29 g/mol, XLogP of 9.90, 24 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2-[4-[[4-(4-ethylphenyl)-1-[[4-[[4-[4-[2-[4-[[4-(3-fluoro-4-propoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]morpholin-3-yl]-6-[3-fluoro-4-(3,3,3-trifluoropropoxy)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-5-methylpyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 123292907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).