benzyl 4-[[4-[(3,5-dicyanophenyl)methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C37H34F3N7O3 — CID 77304672

About benzyl 4-[[4-[(3,5-dicyanophenyl)methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

benzyl 4-[[4-[(3,5-dicyanophenyl)methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 77304672) has the molecular formula C37H34F3N7O3 and a molecular weight of 681.72 g/mol. Its IUPAC name is benzyl 4-[[4-[(3,5-dicyanophenyl)methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[[4-[(3,5-dicyanophenyl)methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 77304672
• Molecular Formula: C37H34F3N7O3
• Molecular Weight: 681.72 g/mol
• Exact Mass: 681.27
• IUPAC Name: benzyl 4-[[4-[(3,5-dicyanophenyl)methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: CCC1CC(Nc2ncc(N3CCOCC3)c(Cc3cc(C#N)cc(C#N)c3)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OCc1ccccc1
• InChI: InChI=1S/C37H34F3N7O3/c1-2-29-19-31(30-18-28(37(38,39)40)8-9-33(30)47(29)36(48)50-23-24-6-4-3-5-7-24)44-35-43-22-34(46-10-12-49-13-11-46)32(45-35)17-25-14-26(20-41)16-27(15-25)21-42/h3-9,14-16,18,22,29,31H,2,10-13,17,19,23H2,1H3,(H,43,44,45)
• InChIKey: FKHKVQJIOOUPJC-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 127.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.72
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[4-[(3,5-dicyanophenyl)methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

The IUPAC name of benzyl 4-[[4-[(3,5-dicyanophenyl)methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 77304672) is benzyl 4-[[4-[(3,5-dicyanophenyl)methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

What is the SMILES notation for benzyl 4-[[4-[(3,5-dicyanophenyl)methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

The canonical SMILES for benzyl 4-[[4-[(3,5-dicyanophenyl)methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CCC1CC(Nc2ncc(N3CCOCC3)c(Cc3cc(C#N)cc(C#N)c3)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl 4-[[4-[(3,5-dicyanophenyl)methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

The InChIKey is FKHKVQJIOOUPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F3N7O3/c1-2-29-19-31(30-18-28(37(38,39)40)8-9-33(30)47(29)36(48)50-23-24-6-4-3-5-7-24)44-35-43-22-34(46-10-12-49-13-11-46)32(45-35)17-25-14-26(20-41)16-27(15-25)21-42/h3-9,14-16,18,22,29,31H,2,10-13,17,19,23H2,1H3,(H,43,44,45).

What are the key properties of benzyl 4-[[4-[(3,5-dicyanophenyl)methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

benzyl 4-[[4-[(3,5-dicyanophenyl)methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 681.72 g/mol, XLogP of 7.14, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[[4-[(3,5-dicyanophenyl)methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 77304672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).