N,2-dimethyl-5-[[4-[N-methyl-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]benzamide

C28H26F3N7O3 — CID 122456461

About N,2-dimethyl-5-[[4-[N-methyl-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]benzamide

N,2-dimethyl-5-[[4-[N-methyl-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]benzamide (PubChem CID 122456461) has the molecular formula C28H26F3N7O3 and a molecular weight of 565.56 g/mol. Its IUPAC name is N,2-dimethyl-5-[[4-[N-methyl-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N,2-dimethyl-5-[[4-[N-methyl-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]benzamide
• PubChem CID: 122456461
• Molecular Formula: C28H26F3N7O3
• Molecular Weight: 565.56 g/mol
• Exact Mass: 565.20
• IUPAC Name: N,2-dimethyl-5-[[4-[N-methyl-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]benzamide
• SMILES: CNC(=O)c1cc(Nc2nccc(N(C)c3ccc(NC(=O)Nc4cccc(OC(F)(F)F)c4)cc3)n2)ccc1C
• InChI: InChI=1S/C28H26F3N7O3/c1-17-7-8-20(16-23(17)25(39)32-2)34-26-33-14-13-24(37-26)38(3)21-11-9-18(10-12-21)35-27(40)36-19-5-4-6-22(15-19)41-28(29,30)31/h4-16H,1-3H3,(H,32,39)(H,33,34,37)(H2,35,36,40)
• InChIKey: DVCRYTPJJUKYJV-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 120.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.56
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-5-[[4-[N-methyl-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]benzamide?

The IUPAC name of N,2-dimethyl-5-[[4-[N-methyl-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]benzamide (CID 122456461) is N,2-dimethyl-5-[[4-[N-methyl-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for N,2-dimethyl-5-[[4-[N-methyl-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for N,2-dimethyl-5-[[4-[N-methyl-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]benzamide is CNC(=O)c1cc(Nc2nccc(N(C)c3ccc(NC(=O)Nc4cccc(OC(F)(F)F)c4)cc3)n2)ccc1C.

What is the InChIKey of N,2-dimethyl-5-[[4-[N-methyl-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]benzamide?

The InChIKey is DVCRYTPJJUKYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O3/c1-17-7-8-20(16-23(17)25(39)32-2)34-26-33-14-13-24(37-26)38(3)21-11-9-18(10-12-21)35-27(40)36-19-5-4-6-22(15-19)41-28(29,30)31/h4-16H,1-3H3,(H,32,39)(H,33,34,37)(H2,35,36,40).

What are the key properties of N,2-dimethyl-5-[[4-[N-methyl-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]benzamide?

N,2-dimethyl-5-[[4-[N-methyl-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]benzamide has a molecular weight of 565.56 g/mol, XLogP of 6.20, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,2-dimethyl-5-[[4-[N-methyl-4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 122456461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).