tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]carbamoyl]phenyl]carbamate;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide

C57H59Cl2F3N10O5 — CID 160976977

About tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]carbamoyl]phenyl]carbamate;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide

tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]carbamoyl]phenyl]carbamate;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide (PubChem CID 160976977) has the molecular formula C57H59Cl2F3N10O5 and a molecular weight of 1092.06 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]carbamoyl]phenyl]carbamate;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]carbamoyl]phenyl]carbamate;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
• PubChem CID: 160976977
• Molecular Formula: C57H59Cl2F3N10O5
• Molecular Weight: 1092.06 g/mol
• Exact Mass: 1090.40
• IUPAC Name: tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]carbamoyl]phenyl]carbamate;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
• SMILES: CC(C)(CNC(=O)c1ccc(NC(=O)C(F)(F)F)cc1)CNc1ncc(Cl)c(C2=CCc3ccccc32)n1.CC(C)(CNC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)CNc1ncc(Cl)c(C2=CCc3ccccc32)n1
• InChI: InChI=1S/C30H34ClN5O3.C27H25ClF3N5O2/c1-29(2,3)39-28(38)35-21-13-10-20(11-14-21)26(37)33-17-30(4,5)18-34-27-32-16-24(31)25(36-27)23-15-12-19-8-6-7-9-22(19)23;1-26(2,14-33-23(37)17-7-10-18(11-8-17)35-24(38)27(29,30)31)15-34-25-32-13-21(28)22(36-25)20-12-9-16-5-3-4-6-19(16)20/h6-11,13-16H,12,17-18H2,1-5H3,(H,33,37)(H,35,38)(H,32,34,36);3-8,10-13H,9,14-15H2,1-2H3,(H,33,37)(H,35,38)(H,32,34,36)
• InChIKey: SYZPHVQJLWRBJP-UHFFFAOYSA-N
• XLogP: 11.82
• TPSA: 201.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1092.06
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]carbamoyl]phenyl]carbamate;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide?

The IUPAC name of tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]carbamoyl]phenyl]carbamate;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide (CID 160976977) is tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]carbamoyl]phenyl]carbamate;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide.

What is the SMILES notation for tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]carbamoyl]phenyl]carbamate;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide?

The canonical SMILES for tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]carbamoyl]phenyl]carbamate;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide is CC(C)(CNC(=O)c1ccc(NC(=O)C(F)(F)F)cc1)CNc1ncc(Cl)c(C2=CCc3ccccc32)n1.CC(C)(CNC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)CNc1ncc(Cl)c(C2=CCc3ccccc32)n1.

What is the InChIKey of tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]carbamoyl]phenyl]carbamate;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide?

The InChIKey is SYZPHVQJLWRBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O3.C27H25ClF3N5O2/c1-29(2,3)39-28(38)35-21-13-10-20(11-14-21)26(37)33-17-30(4,5)18-34-27-32-16-24(31)25(36-27)23-15-12-19-8-6-7-9-22(19)23;1-26(2,14-33-23(37)17-7-10-18(11-8-17)35-24(38)27(29,30)31)15-34-25-32-13-21(28)22(36-25)20-12-9-16-5-3-4-6-19(16)20/h6-11,13-16H,12,17-18H2,1-5H3,(H,33,37)(H,35,38)(H,32,34,36);3-8,10-13H,9,14-15H2,1-2H3,(H,33,37)(H,35,38)(H,32,34,36).

What are the key properties of tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]carbamoyl]phenyl]carbamate;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide?

tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]carbamoyl]phenyl]carbamate;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide has a molecular weight of 1092.06 g/mol, XLogP of 11.82, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]carbamoyl]phenyl]carbamate;N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-2,2-dimethylpropyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide is sourced from PubChem (CID 160976977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).