(E)-N-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-ethoxy-4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(2-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

C35H42F2N10O4 — CID 166890597

About (E)-N-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-ethoxy-4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(2-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-ethoxy-4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(2-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 166890597) has the molecular formula C35H42F2N10O4 and a molecular weight of 704.78 g/mol. Its IUPAC name is (E)-N-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-ethoxy-4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(2-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-ethoxy-4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(2-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 166890597
• Molecular Formula: C35H42F2N10O4
• Molecular Weight: 704.78 g/mol
• Exact Mass: 704.34
• IUPAC Name: (E)-N-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-ethoxy-4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(2-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
• SMILES: C=N/C(=C\c1ncnn1C)Oc1ccc(Nc2ncnc3cc(OCC)c(NC(=O)/C=C/CN(C)C)c(O[C@@H]4CCN(C)CC4(F)F)c23)cc1C
• InChI: InChI=1S/C35H42F2N10O4/c1-8-49-26-17-24-31(33(32(26)44-29(48)10-9-14-45(4)5)51-27-13-15-46(6)19-35(27,36)37)34(41-20-39-24)43-23-11-12-25(22(2)16-23)50-30(38-3)18-28-40-21-42-47(28)7/h9-12,16-18,20-21,27H,3,8,13-15,19H2,1-2,4-7H3,(H,44,48)(H,39,41,43)/b10-9+,30-18+/t27-/m1/s1
• InChIKey: AXMLPBPJMILIHR-RWPXIVIYSA-N
• XLogP: 5.06
• TPSA: 144.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.78
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-ethoxy-4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(2-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-ethoxy-4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(2-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 166890597) is (E)-N-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-ethoxy-4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(2-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-ethoxy-4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(2-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-ethoxy-4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(2-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is C=N/C(=C\c1ncnn1C)Oc1ccc(Nc2ncnc3cc(OCC)c(NC(=O)/C=C/CN(C)C)c(O[C@@H]4CCN(C)CC4(F)F)c23)cc1C.

What is the InChIKey of (E)-N-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-ethoxy-4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(2-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?

The InChIKey is AXMLPBPJMILIHR-RWPXIVIYSA-N. The full InChI is InChI=1S/C35H42F2N10O4/c1-8-49-26-17-24-31(33(32(26)44-29(48)10-9-14-45(4)5)51-27-13-15-46(6)19-35(27,36)37)34(41-20-39-24)43-23-11-12-25(22(2)16-23)50-30(38-3)18-28-40-21-42-47(28)7/h9-12,16-18,20-21,27H,3,8,13-15,19H2,1-2,4-7H3,(H,44,48)(H,39,41,43)/b10-9+,30-18+/t27-/m1/s1.

What are the key properties of (E)-N-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-ethoxy-4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(2-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?

(E)-N-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-ethoxy-4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(2-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 704.78 g/mol, XLogP of 5.06, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-ethoxy-4-[3-methyl-4-[(E)-1-(methylideneamino)-2-(2-methyl-1,2,4-triazol-3-yl)ethenoxy]anilino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 166890597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).