tert-butyl N-[2-[4-[4-[(2,5-dimorpholin-4-yl-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]phenyl]phenoxy]ethyl]carbamate

C36H47N7O6 — CID 166173307

About tert-butyl N-[2-[4-[4-[(2,5-dimorpholin-4-yl-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]phenyl]phenoxy]ethyl]carbamate

tert-butyl N-[2-[4-[4-[(2,5-dimorpholin-4-yl-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]phenyl]phenoxy]ethyl]carbamate (PubChem CID 166173307) has the molecular formula C36H47N7O6 and a molecular weight of 673.82 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[4-[(2,5-dimorpholin-4-yl-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]phenyl]phenoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[4-[(2,5-dimorpholin-4-yl-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]phenyl]phenoxy]ethyl]carbamate
• PubChem CID: 166173307
• Molecular Formula: C36H47N7O6
• Molecular Weight: 673.82 g/mol
• Exact Mass: 673.36
• IUPAC Name: tert-butyl N-[2-[4-[4-[(2,5-dimorpholin-4-yl-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]phenyl]phenoxy]ethyl]carbamate
• SMILES: CC(C)N1C(=O)c2nc(N3CCOCC3)nc(Nc3ccc(-c4ccc(OCCNC(=O)OC(C)(C)C)cc4)cc3)c2C1N1CCOCC1
• InChI: InChI=1S/C36H47N7O6/c1-24(2)43-32(41-15-20-46-21-16-41)29-30(33(43)44)39-34(42-17-22-47-23-18-42)40-31(29)38-27-10-6-25(7-11-27)26-8-12-28(13-9-26)48-19-14-37-35(45)49-36(3,4)5/h6-13,24,32H,14-23H2,1-5H3,(H,37,45)(H,38,39,40)
• InChIKey: DVXDMMRWKRYWBA-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 130.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.82
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[4-[(2,5-dimorpholin-4-yl-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]phenyl]phenoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-[4-[(2,5-dimorpholin-4-yl-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]phenyl]phenoxy]ethyl]carbamate (CID 166173307) is tert-butyl N-[2-[4-[4-[(2,5-dimorpholin-4-yl-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]phenyl]phenoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[4-[(2,5-dimorpholin-4-yl-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]phenyl]phenoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-[4-[(2,5-dimorpholin-4-yl-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]phenyl]phenoxy]ethyl]carbamate is CC(C)N1C(=O)c2nc(N3CCOCC3)nc(Nc3ccc(-c4ccc(OCCNC(=O)OC(C)(C)C)cc4)cc3)c2C1N1CCOCC1.

What is the InChIKey of tert-butyl N-[2-[4-[4-[(2,5-dimorpholin-4-yl-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]phenyl]phenoxy]ethyl]carbamate?

The InChIKey is DVXDMMRWKRYWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N7O6/c1-24(2)43-32(41-15-20-46-21-16-41)29-30(33(43)44)39-34(42-17-22-47-23-18-42)40-31(29)38-27-10-6-25(7-11-27)26-8-12-28(13-9-26)48-19-14-37-35(45)49-36(3,4)5/h6-13,24,32H,14-23H2,1-5H3,(H,37,45)(H,38,39,40).

What are the key properties of tert-butyl N-[2-[4-[4-[(2,5-dimorpholin-4-yl-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]phenyl]phenoxy]ethyl]carbamate?

tert-butyl N-[2-[4-[4-[(2,5-dimorpholin-4-yl-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]phenyl]phenoxy]ethyl]carbamate has a molecular weight of 673.82 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[4-[(2,5-dimorpholin-4-yl-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]phenyl]phenoxy]ethyl]carbamate is sourced from PubChem (CID 166173307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).