methyl 2-[[2-[[2-[3-[2-[4-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-2-azaspiro[3.3]heptan-6-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate

C67H84F2N14O14S2 — CID 178153985

About methyl 2-[[2-[[2-[3-[2-[4-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-2-azaspiro[3.3]heptan-6-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate

methyl 2-[[2-[[2-[3-[2-[4-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-2-azaspiro[3.3]heptan-6-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate (PubChem CID 178153985) has the molecular formula C67H84F2N14O14S2 and a molecular weight of 1411.62 g/mol. Its IUPAC name is methyl 2-[[2-[[2-[3-[2-[4-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-2-azaspiro[3.3]heptan-6-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[2-[3-[2-[4-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-2-azaspiro[3.3]heptan-6-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate
• PubChem CID: 178153985
• Molecular Formula: C67H84F2N14O14S2
• Molecular Weight: 1411.62 g/mol
• Exact Mass: 1410.57
• IUPAC Name: methyl 2-[[2-[[2-[3-[2-[4-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-2-azaspiro[3.3]heptan-6-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate
• SMILES: CCCS(=O)(=O)Nc1cccc(-c2nc(C3CCN(C(=O)CCOCCOCCOCCOCCOCCNC(=O)CCC(=O)N4CC5(CC(c6nn(CC(=O)N(C)CC(=O)NCC(=O)OC)c7cccc(-c8cc9c(cnn9C)cc8F)c67)C5)C4)CC3)sc2-c2ccnc(N)n2)c1F
• InChI: InChI=1S/C67H84F2N14O14S2/c1-5-32-99(90,91)78-50-10-6-9-47(61(50)69)63-64(51-14-18-72-66(70)75-51)98-65(76-63)43-15-20-81(21-16-43)57(87)17-22-93-24-26-95-28-30-97-31-29-96-27-25-94-23-19-71-54(84)12-13-56(86)82-41-67(42-82)35-45(36-67)62-60-46(48-34-53-44(33-49(48)68)37-74-80(53)3)8-7-11-52(60)83(77-62)40-58(88)79(2)39-55(85)73-38-59(89)92-4/h6-11,14,18,33-34,37,43,45,78H,5,12-13,15-17,19-32,35-36,38-42H2,1-4H3,(H,71,84)(H,73,85)(H2,70,72,75)
• InChIKey: LMCGDKVDNMKYRF-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 338.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 36
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1411.62
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[2-[3-[2-[4-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-2-azaspiro[3.3]heptan-6-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[[2-[3-[2-[4-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-2-azaspiro[3.3]heptan-6-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate (CID 178153985) is methyl 2-[[2-[[2-[3-[2-[4-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-2-azaspiro[3.3]heptan-6-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[[2-[3-[2-[4-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-2-azaspiro[3.3]heptan-6-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[[2-[3-[2-[4-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-2-azaspiro[3.3]heptan-6-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate is CCCS(=O)(=O)Nc1cccc(-c2nc(C3CCN(C(=O)CCOCCOCCOCCOCCOCCNC(=O)CCC(=O)N4CC5(CC(c6nn(CC(=O)N(C)CC(=O)NCC(=O)OC)c7cccc(-c8cc9c(cnn9C)cc8F)c67)C5)C4)CC3)sc2-c2ccnc(N)n2)c1F.

What is the InChIKey of methyl 2-[[2-[[2-[3-[2-[4-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-2-azaspiro[3.3]heptan-6-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate?

The InChIKey is LMCGDKVDNMKYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H84F2N14O14S2/c1-5-32-99(90,91)78-50-10-6-9-47(61(50)69)63-64(51-14-18-72-66(70)75-51)98-65(76-63)43-15-20-81(21-16-43)57(87)17-22-93-24-26-95-28-30-97-31-29-96-27-25-94-23-19-71-54(84)12-13-56(86)82-41-67(42-82)35-45(36-67)62-60-46(48-34-53-44(33-49(48)68)37-74-80(53)3)8-7-11-52(60)83(77-62)40-58(88)79(2)39-55(85)73-38-59(89)92-4/h6-11,14,18,33-34,37,43,45,78H,5,12-13,15-17,19-32,35-36,38-42H2,1-4H3,(H,71,84)(H,73,85)(H2,70,72,75).

What are the key properties of methyl 2-[[2-[[2-[3-[2-[4-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-2-azaspiro[3.3]heptan-6-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate?

methyl 2-[[2-[[2-[3-[2-[4-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-2-azaspiro[3.3]heptan-6-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate has a molecular weight of 1411.62 g/mol, XLogP of 5.41, 36 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[2-[3-[2-[4-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-2-azaspiro[3.3]heptan-6-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate is sourced from PubChem (CID 178153985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).