tert-butyl 2-[4-[[6-[(2,4-dimethoxyphenyl)methyl]-2-[2-fluoro-6-(trifluoromethyl)phenyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate

C34H32F4N4O5 — CID 118347812

About tert-butyl 2-[4-[[6-[(2,4-dimethoxyphenyl)methyl]-2-[2-fluoro-6-(trifluoromethyl)phenyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate

tert-butyl 2-[4-[[6-[(2,4-dimethoxyphenyl)methyl]-2-[2-fluoro-6-(trifluoromethyl)phenyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate (PubChem CID 118347812) has the molecular formula C34H32F4N4O5 and a molecular weight of 652.65 g/mol. Its IUPAC name is tert-butyl 2-[4-[[6-[(2,4-dimethoxyphenyl)methyl]-2-[2-fluoro-6-(trifluoromethyl)phenyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[[6-[(2,4-dimethoxyphenyl)methyl]-2-[2-fluoro-6-(trifluoromethyl)phenyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate
• PubChem CID: 118347812
• Molecular Formula: C34H32F4N4O5
• Molecular Weight: 652.65 g/mol
• Exact Mass: 652.23
• IUPAC Name: tert-butyl 2-[4-[[6-[(2,4-dimethoxyphenyl)methyl]-2-[2-fluoro-6-(trifluoromethyl)phenyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate
• SMILES: COc1ccc(CN2Cc3nc(-c4c(F)cccc4C(F)(F)F)nc(Nc4ccc(CC(=O)OC(C)(C)C)cc4)c3C2=O)c(OC)c1
• InChI: InChI=1S/C34H32F4N4O5/c1-33(2,3)47-27(43)15-19-9-12-21(13-10-19)39-31-29-25(40-30(41-31)28-23(34(36,37)38)7-6-8-24(28)35)18-42(32(29)44)17-20-11-14-22(45-4)16-26(20)46-5/h6-14,16H,15,17-18H2,1-5H3,(H,39,40,41)
• InChIKey: XBWLKCOHAMUBOT-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 102.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.65
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[6-[(2,4-dimethoxyphenyl)methyl]-2-[2-fluoro-6-(trifluoromethyl)phenyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate?

The IUPAC name of tert-butyl 2-[4-[[6-[(2,4-dimethoxyphenyl)methyl]-2-[2-fluoro-6-(trifluoromethyl)phenyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate (CID 118347812) is tert-butyl 2-[4-[[6-[(2,4-dimethoxyphenyl)methyl]-2-[2-fluoro-6-(trifluoromethyl)phenyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate.

What is the SMILES notation for tert-butyl 2-[4-[[6-[(2,4-dimethoxyphenyl)methyl]-2-[2-fluoro-6-(trifluoromethyl)phenyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate?

The canonical SMILES for tert-butyl 2-[4-[[6-[(2,4-dimethoxyphenyl)methyl]-2-[2-fluoro-6-(trifluoromethyl)phenyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate is COc1ccc(CN2Cc3nc(-c4c(F)cccc4C(F)(F)F)nc(Nc4ccc(CC(=O)OC(C)(C)C)cc4)c3C2=O)c(OC)c1.

What is the InChIKey of tert-butyl 2-[4-[[6-[(2,4-dimethoxyphenyl)methyl]-2-[2-fluoro-6-(trifluoromethyl)phenyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate?

The InChIKey is XBWLKCOHAMUBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F4N4O5/c1-33(2,3)47-27(43)15-19-9-12-21(13-10-19)39-31-29-25(40-30(41-31)28-23(34(36,37)38)7-6-8-24(28)35)18-42(32(29)44)17-20-11-14-22(45-4)16-26(20)46-5/h6-14,16H,15,17-18H2,1-5H3,(H,39,40,41).

What are the key properties of tert-butyl 2-[4-[[6-[(2,4-dimethoxyphenyl)methyl]-2-[2-fluoro-6-(trifluoromethyl)phenyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate?

tert-butyl 2-[4-[[6-[(2,4-dimethoxyphenyl)methyl]-2-[2-fluoro-6-(trifluoromethyl)phenyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate has a molecular weight of 652.65 g/mol, XLogP of 7.10, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[[6-[(2,4-dimethoxyphenyl)methyl]-2-[2-fluoro-6-(trifluoromethyl)phenyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate is sourced from PubChem (CID 118347812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).