N-[5-[[4-(3,5-difluoroanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide

C25H26F5N7O2 — CID 121280030

About N-[5-[[4-(3,5-difluoroanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide

N-[5-[[4-(3,5-difluoroanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 121280030) has the molecular formula C25H26F5N7O2 and a molecular weight of 551.52 g/mol. Its IUPAC name is N-[5-[[4-(3,5-difluoroanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(3,5-difluoroanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide
• PubChem CID: 121280030
• Molecular Formula: C25H26F5N7O2
• Molecular Weight: 551.52 g/mol
• Exact Mass: 551.21
• IUPAC Name: N-[5-[[4-(3,5-difluoroanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(Nc3cc(F)cc(F)c3)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C
• InChI: InChI=1S/C25H26F5N7O2/c1-5-23(38)33-18-13-19(21(39-25(28,29)30)14-20(18)37(4)9-8-36(2)3)34-24-31-7-6-22(35-24)32-17-11-15(26)10-16(27)12-17/h5-7,10-14H,1,8-9H2,2-4H3,(H,33,38)(H2,31,32,34,35)
• InChIKey: SMJCDPJBFXVCMX-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 94.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.52
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(3,5-difluoroanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-(3,5-difluoroanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide (CID 121280030) is N-[5-[[4-(3,5-difluoroanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-(3,5-difluoroanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-(3,5-difluoroanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(Nc3cc(F)cc(F)c3)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[4-(3,5-difluoroanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide?

The InChIKey is SMJCDPJBFXVCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F5N7O2/c1-5-23(38)33-18-13-19(21(39-25(28,29)30)14-20(18)37(4)9-8-36(2)3)34-24-31-7-6-22(35-24)32-17-11-15(26)10-16(27)12-17/h5-7,10-14H,1,8-9H2,2-4H3,(H,33,38)(H2,31,32,34,35).

What are the key properties of N-[5-[[4-(3,5-difluoroanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide?

N-[5-[[4-(3,5-difluoroanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 551.52 g/mol, XLogP of 5.26, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(3,5-difluoroanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 121280030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).