tert-butyl 4-[[2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetyl]-methylamino]piperidine-1-carboxylate

C31H34F2N6O4 — CID 137159441

About tert-butyl 4-[[2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetyl]-methylamino]piperidine-1-carboxylate

tert-butyl 4-[[2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetyl]-methylamino]piperidine-1-carboxylate (PubChem CID 137159441) has the molecular formula C31H34F2N6O4 and a molecular weight of 592.65 g/mol. Its IUPAC name is tert-butyl 4-[[2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetyl]-methylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetyl]-methylamino]piperidine-1-carboxylate
• PubChem CID: 137159441
• Molecular Formula: C31H34F2N6O4
• Molecular Weight: 592.65 g/mol
• Exact Mass: 592.26
• IUPAC Name: tert-butyl 4-[[2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetyl]-methylamino]piperidine-1-carboxylate
• SMILES: CN(C(=O)Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c[nH]c(O)c23)cc1)C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C31H34F2N6O4/c1-31(2,3)43-30(42)39-14-12-20(13-15-39)38(4)24(40)16-18-8-10-19(11-9-18)35-28-26-23(17-34-29(26)41)36-27(37-28)25-21(32)6-5-7-22(25)33/h5-11,17,20,34,41H,12-16H2,1-4H3,(H,35,36,37)
• InChIKey: LAICSBQURMKEKE-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 123.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.65
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetyl]-methylamino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetyl]-methylamino]piperidine-1-carboxylate (CID 137159441) is tert-butyl 4-[[2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetyl]-methylamino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetyl]-methylamino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetyl]-methylamino]piperidine-1-carboxylate is CN(C(=O)Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c[nH]c(O)c23)cc1)C1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[[2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetyl]-methylamino]piperidine-1-carboxylate?

The InChIKey is LAICSBQURMKEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N6O4/c1-31(2,3)43-30(42)39-14-12-20(13-15-39)38(4)24(40)16-18-8-10-19(11-9-18)35-28-26-23(17-34-29(26)41)36-27(37-28)25-21(32)6-5-7-22(25)33/h5-11,17,20,34,41H,12-16H2,1-4H3,(H,35,36,37).

What are the key properties of tert-butyl 4-[[2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetyl]-methylamino]piperidine-1-carboxylate?

tert-butyl 4-[[2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetyl]-methylamino]piperidine-1-carboxylate has a molecular weight of 592.65 g/mol, XLogP of 5.75, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetyl]-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 137159441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).