methyl 2-[[2-[[2-[3-[1-[4-[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]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate

C61H74F2N14O12S2 — CID 178154019

About methyl 2-[[2-[[2-[3-[1-[4-[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]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate

methyl 2-[[2-[[2-[3-[1-[4-[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]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate (PubChem CID 178154019) has the molecular formula C61H74F2N14O12S2 and a molecular weight of 1297.48 g/mol. Its IUPAC name is methyl 2-[[2-[[2-[3-[1-[4-[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]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[2-[3-[1-[4-[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]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate
• PubChem CID: 178154019
• Molecular Formula: C61H74F2N14O12S2
• Molecular Weight: 1297.48 g/mol
• Exact Mass: 1296.50
• IUPAC Name: methyl 2-[[2-[[2-[3-[1-[4-[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]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate
• SMILES: CCCS(=O)(=O)Nc1cccc(-c2nc(C3CCN(C(=O)CCOCCOCCOCCNC(=O)CCC(=O)N4CCC(c5nn(CC(=O)NCC(=O)NCC(=O)OC)c6cccc(-c7cc8c(cnn8C)cc7F)c56)CC4)CC3)sc2-c2ccnc(N)n2)c1F
• InChI: InChI=1S/C61H74F2N14O12S2/c1-4-31-91(84,85)73-45-9-5-8-42(56(45)63)58-59(46-13-19-66-61(64)70-46)90-60(71-58)39-16-23-76(24-17-39)53(82)18-25-87-27-29-89-30-28-88-26-20-65-49(78)11-12-52(81)75-21-14-38(15-22-75)57-55-41(43-33-48-40(32-44(43)62)34-69-74(48)2)7-6-10-47(55)77(72-57)37-51(80)67-35-50(79)68-36-54(83)86-3/h5-10,13,19,32-34,38-39,73H,4,11-12,14-18,20-31,35-37H2,1-3H3,(H,65,78)(H,67,80)(H,68,79)(H2,64,66,70)
• InChIKey: SXOFHVPHAMJGIS-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 328.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 30
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1297.48
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

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-[1-[4-[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]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[[2-[3-[1-[4-[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]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate (CID 178154019) is methyl 2-[[2-[[2-[3-[1-[4-[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]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[[2-[3-[1-[4-[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]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[[2-[3-[1-[4-[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]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate is CCCS(=O)(=O)Nc1cccc(-c2nc(C3CCN(C(=O)CCOCCOCCOCCNC(=O)CCC(=O)N4CCC(c5nn(CC(=O)NCC(=O)NCC(=O)OC)c6cccc(-c7cc8c(cnn8C)cc7F)c56)CC4)CC3)sc2-c2ccnc(N)n2)c1F.

What is the InChIKey of methyl 2-[[2-[[2-[3-[1-[4-[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]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate?

The InChIKey is SXOFHVPHAMJGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H74F2N14O12S2/c1-4-31-91(84,85)73-45-9-5-8-42(56(45)63)58-59(46-13-19-66-61(64)70-46)90-60(71-58)39-16-23-76(24-17-39)53(82)18-25-87-27-29-89-30-28-88-26-20-65-49(78)11-12-52(81)75-21-14-38(15-22-75)57-55-41(43-33-48-40(32-44(43)62)34-69-74(48)2)7-6-10-47(55)77(72-57)37-51(80)67-35-50(79)68-36-54(83)86-3/h5-10,13,19,32-34,38-39,73H,4,11-12,14-18,20-31,35-37H2,1-3H3,(H,65,78)(H,67,80)(H,68,79)(H2,64,66,70).

What are the key properties of methyl 2-[[2-[[2-[3-[1-[4-[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]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate?

methyl 2-[[2-[[2-[3-[1-[4-[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]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate has a molecular weight of 1297.48 g/mol, XLogP of 5.04, 30 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[2-[3-[1-[4-[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]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 178154019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).