tert-butyl N-[1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]-2-oxopyrrolidin-3-yl]carbamate

C33H33F3N8O4 — CID 23145838

About tert-butyl N-[1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]-2-oxopyrrolidin-3-yl]carbamate

tert-butyl N-[1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]-2-oxopyrrolidin-3-yl]carbamate (PubChem CID 23145838) has the molecular formula C33H33F3N8O4 and a molecular weight of 662.67 g/mol. Its IUPAC name is tert-butyl N-[1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]-2-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]-2-oxopyrrolidin-3-yl]carbamate
• PubChem CID: 23145838
• Molecular Formula: C33H33F3N8O4
• Molecular Weight: 662.67 g/mol
• Exact Mass: 662.26
• IUPAC Name: tert-butyl N-[1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]-2-oxopyrrolidin-3-yl]carbamate
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCC(NC(=O)OC(C)(C)C)C3=O)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1
• InChI: InChI=1S/C33H33F3N8O4/c1-19-5-8-23(14-27(19)42-30-39-11-9-25(41-30)22-15-37-18-38-16-22)40-28(45)20-6-7-21(24(13-20)33(34,35)36)17-44-12-10-26(29(44)46)43-31(47)48-32(2,3)4/h5-9,11,13-16,18,26H,10,12,17H2,1-4H3,(H,40,45)(H,43,47)(H,39,41,42)
• InChIKey: CQFMDZBSDAPEGA-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 151.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.67
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]-2-oxopyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]-2-oxopyrrolidin-3-yl]carbamate (CID 23145838) is tert-butyl N-[1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]-2-oxopyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]-2-oxopyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]-2-oxopyrrolidin-3-yl]carbamate is Cc1ccc(NC(=O)c2ccc(CN3CCC(NC(=O)OC(C)(C)C)C3=O)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1.

What is the InChIKey of tert-butyl N-[1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]-2-oxopyrrolidin-3-yl]carbamate?

The InChIKey is CQFMDZBSDAPEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N8O4/c1-19-5-8-23(14-27(19)42-30-39-11-9-25(41-30)22-15-37-18-38-16-22)40-28(45)20-6-7-21(24(13-20)33(34,35)36)17-44-12-10-26(29(44)46)43-31(47)48-32(2,3)4/h5-9,11,13-16,18,26H,10,12,17H2,1-4H3,(H,40,45)(H,43,47)(H,39,41,42).

What are the key properties of tert-butyl N-[1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]-2-oxopyrrolidin-3-yl]carbamate?

tert-butyl N-[1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]-2-oxopyrrolidin-3-yl]carbamate has a molecular weight of 662.67 g/mol, XLogP of 5.88, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]-2-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 23145838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).