2-(2-ethoxyethoxy)ethyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methyl]amino]ethyl]carbamate

C40H49ClF3N11O6S — CID 155247877

About 2-(2-ethoxyethoxy)ethyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methyl]amino]ethyl]carbamate

2-(2-ethoxyethoxy)ethyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methyl]amino]ethyl]carbamate (PubChem CID 155247877) has the molecular formula C40H49ClF3N11O6S and a molecular weight of 904.42 g/mol. Its IUPAC name is 2-(2-ethoxyethoxy)ethyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: 2-(2-ethoxyethoxy)ethyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methyl]amino]ethyl]carbamate
• PubChem CID: 155247877
• Molecular Formula: C40H49ClF3N11O6S
• Molecular Weight: 904.42 g/mol
• Exact Mass: 903.32
• IUPAC Name: 2-(2-ethoxyethoxy)ethyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methyl]amino]ethyl]carbamate
• SMILES: CCOCCOCCOC(=O)NCCN(Cc1ccc(C2(C(F)(F)F)NN2)cc1)C(=O)CN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1
• InChI: InChI=1S/C40H49ClF3N11O6S/c1-4-59-18-19-60-20-21-61-38(58)45-12-13-55(24-28-8-10-29(11-9-28)39(51-52-39)40(42,43)44)34(56)25-53-14-16-54(17-15-53)33-22-32(47-27(3)48-33)49-37-46-23-31(62-37)36(57)50-35-26(2)6-5-7-30(35)41/h5-11,22-23,51-52H,4,12-21,24-25H2,1-3H3,(H,45,58)(H,50,57)(H,46,47,48,49)
• InChIKey: OIRQTLWSSUSZFW-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 207.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.42
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethoxy)ethyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methyl]amino]ethyl]carbamate?

The IUPAC name of 2-(2-ethoxyethoxy)ethyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methyl]amino]ethyl]carbamate (CID 155247877) is 2-(2-ethoxyethoxy)ethyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methyl]amino]ethyl]carbamate.

What is the SMILES notation for 2-(2-ethoxyethoxy)ethyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methyl]amino]ethyl]carbamate?

The canonical SMILES for 2-(2-ethoxyethoxy)ethyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methyl]amino]ethyl]carbamate is CCOCCOCCOC(=O)NCCN(Cc1ccc(C2(C(F)(F)F)NN2)cc1)C(=O)CN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1.

What is the InChIKey of 2-(2-ethoxyethoxy)ethyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methyl]amino]ethyl]carbamate?

The InChIKey is OIRQTLWSSUSZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49ClF3N11O6S/c1-4-59-18-19-60-20-21-61-38(58)45-12-13-55(24-28-8-10-29(11-9-28)39(51-52-39)40(42,43)44)34(56)25-53-14-16-54(17-15-53)33-22-32(47-27(3)48-33)49-37-46-23-31(62-37)36(57)50-35-26(2)6-5-7-30(35)41/h5-11,22-23,51-52H,4,12-21,24-25H2,1-3H3,(H,45,58)(H,50,57)(H,46,47,48,49).

What are the key properties of 2-(2-ethoxyethoxy)ethyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methyl]amino]ethyl]carbamate?

2-(2-ethoxyethoxy)ethyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methyl]amino]ethyl]carbamate has a molecular weight of 904.42 g/mol, XLogP of 4.95, 20 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-ethoxyethoxy)ethyl N-[2-[[2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetyl]-[[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methyl]amino]ethyl]carbamate is sourced from PubChem (CID 155247877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).