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]-1,3-dimethyl-2-oxopiperidine-4-carboxylate

C39H41F2N5O6 — CID 118395271

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]-1,3-dimethyl-2-oxopiperidine-4-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]-1,3-dimethyl-2-oxopiperidine-4-carboxylate (PubChem CID 118395271) has the molecular formula C39H41F2N5O6 and a molecular weight of 713.78 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]-1,3-dimethyl-2-oxopiperidine-4-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]-1,3-dimethyl-2-oxopiperidine-4-carboxylate
• PubChem CID: 118395271
• Molecular Formula: C39H41F2N5O6
• Molecular Weight: 713.78 g/mol
• Exact Mass: 713.30
• 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]-1,3-dimethyl-2-oxopiperidine-4-carboxylate
• SMILES: COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C5(C)C(=O)N(C)CCC5C(=O)OC(C)(C)C)cc4)c3C2=O)c(OC)c1
• InChI: InChI=1S/C39H41F2N5O6/c1-38(2,3)52-36(48)26-17-18-45(5)37(49)39(26,4)23-12-14-24(15-13-23)42-34-32-29(43-33(44-34)31-27(40)9-8-10-28(31)41)21-46(35(32)47)20-22-11-16-25(50-6)19-30(22)51-7/h8-16,19,26H,17-18,20-21H2,1-7H3,(H,42,43,44)
• InChIKey: CJFNZYFJKFIQAS-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 123.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.78
LogP ≤ 5	6.42
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]-1,3-dimethyl-2-oxopiperidine-4-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]-1,3-dimethyl-2-oxopiperidine-4-carboxylate (CID 118395271) 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]-1,3-dimethyl-2-oxopiperidine-4-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]-1,3-dimethyl-2-oxopiperidine-4-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]-1,3-dimethyl-2-oxopiperidine-4-carboxylate is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C5(C)C(=O)N(C)CCC5C(=O)OC(C)(C)C)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]-1,3-dimethyl-2-oxopiperidine-4-carboxylate?

The InChIKey is CJFNZYFJKFIQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41F2N5O6/c1-38(2,3)52-36(48)26-17-18-45(5)37(49)39(26,4)23-12-14-24(15-13-23)42-34-32-29(43-33(44-34)31-27(40)9-8-10-28(31)41)21-46(35(32)47)20-22-11-16-25(50-6)19-30(22)51-7/h8-16,19,26H,17-18,20-21H2,1-7H3,(H,42,43,44).

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]-1,3-dimethyl-2-oxopiperidine-4-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]-1,3-dimethyl-2-oxopiperidine-4-carboxylate has a molecular weight of 713.78 g/mol, XLogP of 6.42, 9 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]-1,3-dimethyl-2-oxopiperidine-4-carboxylate is sourced from PubChem (CID 118395271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).