5-[[5-fluoro-4-[[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N,2-dimethylbenzamide

C28H24F5N7O2 — CID 122456533

About 5-[[5-fluoro-4-[[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N,2-dimethylbenzamide

5-[[5-fluoro-4-[[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N,2-dimethylbenzamide (PubChem CID 122456533) has the molecular formula C28H24F5N7O2 and a molecular weight of 585.54 g/mol. Its IUPAC name is 5-[[5-fluoro-4-[[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N,2-dimethylbenzamide.

Molecular Properties

• Compound Name: 5-[[5-fluoro-4-[[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N,2-dimethylbenzamide
• PubChem CID: 122456533
• Molecular Formula: C28H24F5N7O2
• Molecular Weight: 585.54 g/mol
• Exact Mass: 585.19
• IUPAC Name: 5-[[5-fluoro-4-[[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N,2-dimethylbenzamide
• SMILES: CNC(=O)c1cc(Nc2ncc(F)c(NCc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)n2)ccc1C
• InChI: InChI=1S/C28H24F5N7O2/c1-15-3-7-19(12-20(15)25(41)34-2)37-26-36-14-22(30)24(40-26)35-13-16-4-8-18(9-5-16)38-27(42)39-23-11-17(28(31,32)33)6-10-21(23)29/h3-12,14H,13H2,1-2H3,(H,34,41)(H2,38,39,42)(H2,35,36,37,40)
• InChIKey: PGGBMYFIBMCUOM-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 120.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.54
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[5-fluoro-4-[[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N,2-dimethylbenzamide?

The IUPAC name of 5-[[5-fluoro-4-[[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N,2-dimethylbenzamide (CID 122456533) is 5-[[5-fluoro-4-[[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N,2-dimethylbenzamide.

What is the SMILES notation for 5-[[5-fluoro-4-[[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N,2-dimethylbenzamide?

The canonical SMILES for 5-[[5-fluoro-4-[[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N,2-dimethylbenzamide is CNC(=O)c1cc(Nc2ncc(F)c(NCc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)n2)ccc1C.

What is the InChIKey of 5-[[5-fluoro-4-[[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N,2-dimethylbenzamide?

The InChIKey is PGGBMYFIBMCUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F5N7O2/c1-15-3-7-19(12-20(15)25(41)34-2)37-26-36-14-22(30)24(40-26)35-13-16-4-8-18(9-5-16)38-27(42)39-23-11-17(28(31,32)33)6-10-21(23)29/h3-12,14H,13H2,1-2H3,(H,34,41)(H2,38,39,42)(H2,35,36,37,40).

What are the key properties of 5-[[5-fluoro-4-[[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N,2-dimethylbenzamide?

5-[[5-fluoro-4-[[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N,2-dimethylbenzamide has a molecular weight of 585.54 g/mol, XLogP of 6.44, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-fluoro-4-[[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N,2-dimethylbenzamide is sourced from PubChem (CID 122456533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).