tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-oxopiperidine-1-carboxylate

C37H37F2N5O6 — CID 118395226

About tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-oxopiperidine-1-carboxylate

tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-oxopiperidine-1-carboxylate (PubChem CID 118395226) has the molecular formula C37H37F2N5O6 and a molecular weight of 685.73 g/mol. Its IUPAC name is tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-oxopiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-oxopiperidine-1-carboxylate
• PubChem CID: 118395226
• Molecular Formula: C37H37F2N5O6
• Molecular Weight: 685.73 g/mol
• Exact Mass: 685.27
• IUPAC Name: tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-oxopiperidine-1-carboxylate
• SMILES: COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C5CCCN(C(=O)OC(C)(C)C)C5=O)cc4)c3C2=O)c(OC)c1
• InChI: InChI=1S/C37H37F2N5O6/c1-37(2,3)50-36(47)44-17-7-8-25(34(44)45)21-11-14-23(15-12-21)40-33-31-28(41-32(42-33)30-26(38)9-6-10-27(30)39)20-43(35(31)46)19-22-13-16-24(48-4)18-29(22)49-5/h6,9-16,18,25H,7-8,17,19-20H2,1-5H3,(H,40,41,42)
• InChIKey: HQFWPLYGPRZDOH-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 123.19 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	685.73
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-oxopiperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-oxopiperidine-1-carboxylate (CID 118395226) is tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-oxopiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-oxopiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-oxopiperidine-1-carboxylate is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C5CCCN(C(=O)OC(C)(C)C)C5=O)cc4)c3C2=O)c(OC)c1.

What is the InChIKey of tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-oxopiperidine-1-carboxylate?

The InChIKey is HQFWPLYGPRZDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F2N5O6/c1-37(2,3)50-36(47)44-17-7-8-25(34(44)45)21-11-14-23(15-12-21)40-33-31-28(41-32(42-33)30-26(38)9-6-10-27(30)39)20-43(35(31)46)19-22-13-16-24(48-4)18-29(22)49-5/h6,9-16,18,25H,7-8,17,19-20H2,1-5H3,(H,40,41,42).

What are the key properties of tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-oxopiperidine-1-carboxylate?

tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-oxopiperidine-1-carboxylate has a molecular weight of 685.73 g/mol, XLogP of 6.98, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-oxopiperidine-1-carboxylate is sourced from PubChem (CID 118395226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).