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

C38H40F2N6O6 — CID 118348248

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

tert-butyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dimethyl-3-oxopiperazine-1-carboxylate (PubChem CID 118348248) has the molecular formula C38H40F2N6O6 and a molecular weight of 714.77 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dimethyl-3-oxopiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dimethyl-3-oxopiperazine-1-carboxylate
• PubChem CID: 118348248
• Molecular Formula: C38H40F2N6O6
• Molecular Weight: 714.77 g/mol
• Exact Mass: 714.30
• IUPAC Name: tert-butyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dimethyl-3-oxopiperazine-1-carboxylate
• SMILES: COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C5(C)C(=O)N(C)CCN5C(=O)OC(C)(C)C)cc4)c3C2=O)c(OC)c1
• InChI: InChI=1S/C38H40F2N6O6/c1-37(2,3)52-36(49)46-18-17-44(5)35(48)38(46,4)23-12-14-24(15-13-23)41-33-31-28(42-32(43-33)30-26(39)9-8-10-27(30)40)21-45(34(31)47)20-22-11-16-25(50-6)19-29(22)51-7/h8-16,19H,17-18,20-21H2,1-7H3,(H,41,42,43)
• InChIKey: RCKXHLKOMNKJDG-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 126.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.77
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dimethyl-3-oxopiperazine-1-carboxylate (CID 118348248) is tert-butyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dimethyl-3-oxopiperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dimethyl-3-oxopiperazine-1-carboxylate is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C5(C)C(=O)N(C)CCN5C(=O)OC(C)(C)C)cc4)c3C2=O)c(OC)c1.

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

The InChIKey is RCKXHLKOMNKJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F2N6O6/c1-37(2,3)52-36(49)46-18-17-44(5)35(48)38(46,4)23-12-14-24(15-13-23)41-33-31-28(42-32(43-33)30-26(39)9-8-10-27(30)40)21-45(34(31)47)20-22-11-16-25(50-6)19-29(22)51-7/h8-16,19H,17-18,20-21H2,1-7H3,(H,41,42,43).

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

tert-butyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dimethyl-3-oxopiperazine-1-carboxylate has a molecular weight of 714.77 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dimethyl-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 118348248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).