tert-butyl 4-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]quinolin-2-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C29H25F3N4O4 — CID 159094385

About tert-butyl 4-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]quinolin-2-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 4-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]quinolin-2-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 159094385) has the molecular formula C29H25F3N4O4 and a molecular weight of 550.54 g/mol. Its IUPAC name is tert-butyl 4-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]quinolin-2-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]quinolin-2-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
• PubChem CID: 159094385
• Molecular Formula: C29H25F3N4O4
• Molecular Weight: 550.54 g/mol
• Exact Mass: 550.18
• IUPAC Name: tert-butyl 4-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]quinolin-2-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1Cc2ncnc(Oc3ccc4c(C(=O)Cc5cccc(C(F)(F)F)c5)cccc4n3)c2C1
• InChI: InChI=1S/C29H25F3N4O4/c1-28(2,3)40-27(38)36-14-21-23(15-36)33-16-34-26(21)39-25-11-10-19-20(8-5-9-22(19)35-25)24(37)13-17-6-4-7-18(12-17)29(30,31)32/h4-12,16H,13-15H2,1-3H3
• InChIKey: ZIJUSWHMKDPTHA-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 94.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.54
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]quinolin-2-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?

The IUPAC name of tert-butyl 4-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]quinolin-2-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 159094385) is tert-butyl 4-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]quinolin-2-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]quinolin-2-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]quinolin-2-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2ncnc(Oc3ccc4c(C(=O)Cc5cccc(C(F)(F)F)c5)cccc4n3)c2C1.

What is the InChIKey of tert-butyl 4-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]quinolin-2-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?

The InChIKey is ZIJUSWHMKDPTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O4/c1-28(2,3)40-27(38)36-14-21-23(15-36)33-16-34-26(21)39-25-11-10-19-20(8-5-9-22(19)35-25)24(37)13-17-6-4-7-18(12-17)29(30,31)32/h4-12,16H,13-15H2,1-3H3.

What are the key properties of tert-butyl 4-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]quinolin-2-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?

tert-butyl 4-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]quinolin-2-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 550.54 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]quinolin-2-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 159094385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).