methyl 2-[[2-[[2-[4-[1-[4-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate

C59H68F2N14O7S2 — CID 178153973

About methyl 2-[[2-[[2-[4-[1-[4-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate

methyl 2-[[2-[[2-[4-[1-[4-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate (PubChem CID 178153973) has the molecular formula C59H68F2N14O7S2 and a molecular weight of 1187.41 g/mol. Its IUPAC name is methyl 2-[[2-[[2-[4-[1-[4-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[2-[4-[1-[4-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate
• PubChem CID: 178153973
• Molecular Formula: C59H68F2N14O7S2
• Molecular Weight: 1187.41 g/mol
• Exact Mass: 1186.48
• IUPAC Name: methyl 2-[[2-[[2-[4-[1-[4-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate
• SMILES: CCCSNc1cccc(-c2nc(C3CCN(C(=O)C4CCN(CC5CCN(C(=O)CCC(=O)n6ncc7cc(F)c(-c8cccc9c8c(C)nn9CC(=O)NCC(=O)NCC(=O)OC)cc76)CC5)CC4)CC3)sc2-c2ccnc(N)n2)c1F
• InChI: InChI=1S/C59H68F2N14O7S2/c1-4-27-83-70-44-9-5-8-41(54(44)61)55-56(45-13-20-63-59(62)67-45)84-57(68-55)37-18-25-73(26-19-37)58(81)38-16-21-71(22-17-38)33-36-14-23-72(24-15-36)50(78)11-12-51(79)75-47-29-42(43(60)28-39(47)30-66-75)40-7-6-10-46-53(40)35(2)69-74(46)34-49(77)64-31-48(76)65-32-52(80)82-3/h5-10,13,20,28-30,36-38,70H,4,11-12,14-19,21-27,31-34H2,1-3H3,(H,64,77)(H,65,76)(H2,62,63,67)
• InChIKey: UDSDQXVQVVLHMP-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 257.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1187.41
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[2-[4-[1-[4-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[[2-[4-[1-[4-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate (CID 178153973) is methyl 2-[[2-[[2-[4-[1-[4-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[[2-[4-[1-[4-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[[2-[4-[1-[4-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate is CCCSNc1cccc(-c2nc(C3CCN(C(=O)C4CCN(CC5CCN(C(=O)CCC(=O)n6ncc7cc(F)c(-c8cccc9c8c(C)nn9CC(=O)NCC(=O)NCC(=O)OC)cc76)CC5)CC4)CC3)sc2-c2ccnc(N)n2)c1F.

What is the InChIKey of methyl 2-[[2-[[2-[4-[1-[4-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate?

The InChIKey is UDSDQXVQVVLHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H68F2N14O7S2/c1-4-27-83-70-44-9-5-8-41(54(44)61)55-56(45-13-20-63-59(62)67-45)84-57(68-55)37-18-25-73(26-19-37)58(81)38-16-21-71(22-17-38)33-36-14-23-72(24-15-36)50(78)11-12-51(79)75-47-29-42(43(60)28-39(47)30-66-75)40-7-6-10-46-53(40)35(2)69-74(46)34-49(77)64-31-48(76)65-32-52(80)82-3/h5-10,13,20,28-30,36-38,70H,4,11-12,14-19,21-27,31-34H2,1-3H3,(H,64,77)(H,65,76)(H2,62,63,67).

What are the key properties of methyl 2-[[2-[[2-[4-[1-[4-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate?

methyl 2-[[2-[[2-[4-[1-[4-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate has a molecular weight of 1187.41 g/mol, XLogP of 7.46, 20 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[2-[4-[1-[4-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 178153973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).