3-[6-[7-(oxetan-3-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C27H28N6O4 — CID 169206480

About 3-[6-[7-(oxetan-3-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[7-(oxetan-3-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169206480) has the molecular formula C27H28N6O4 and a molecular weight of 500.56 g/mol. Its IUPAC name is 3-[6-[7-(oxetan-3-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[7-(oxetan-3-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169206480
• Molecular Formula: C27H28N6O4
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.22
• IUPAC Name: 3-[6-[7-(oxetan-3-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(-c4nc(CN5CCCC5)c5ccn(C6COC6)c5n4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C27H28N6O4/c34-23-6-5-22(26(35)29-23)33-12-17-11-16(3-4-19(17)27(33)36)24-28-21(13-31-8-1-2-9-31)20-7-10-32(25(20)30-24)18-14-37-15-18/h3-4,7,10-11,18,22H,1-2,5-6,8-9,12-15H2,(H,29,34,35)
• InChIKey: RPHPGTDMFVEUFX-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 109.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[7-(oxetan-3-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[7-(oxetan-3-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169206480) is 3-[6-[7-(oxetan-3-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[7-(oxetan-3-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[7-(oxetan-3-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(-c4nc(CN5CCCC5)c5ccn(C6COC6)c5n4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[7-(oxetan-3-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is RPHPGTDMFVEUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4/c34-23-6-5-22(26(35)29-23)33-12-17-11-16(3-4-19(17)27(33)36)24-28-21(13-31-8-1-2-9-31)20-7-10-32(25(20)30-24)18-14-37-15-18/h3-4,7,10-11,18,22H,1-2,5-6,8-9,12-15H2,(H,29,34,35).

What are the key properties of 3-[6-[7-(oxetan-3-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[7-(oxetan-3-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 500.56 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[7-(oxetan-3-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169206480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).