[6-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-(methylamino)-2H-1-benzofuran-3-yl]methyl formate

C21H22F2N4O4 — CID 165396933

About [6-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-(methylamino)-2H-1-benzofuran-3-yl]methyl formate

[6-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-(methylamino)-2H-1-benzofuran-3-yl]methyl formate (PubChem CID 165396933) has the molecular formula C21H22F2N4O4 and a molecular weight of 432.43 g/mol. Its IUPAC name is [6-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-(methylamino)-2H-1-benzofuran-3-yl]methyl formate.

Molecular Properties

• Compound Name: [6-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-(methylamino)-2H-1-benzofuran-3-yl]methyl formate
• PubChem CID: 165396933
• Molecular Formula: C21H22F2N4O4
• Molecular Weight: 432.43 g/mol
• Exact Mass: 432.16
• IUPAC Name: [6-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-(methylamino)-2H-1-benzofuran-3-yl]methyl formate
• SMILES: CNC1(COC=O)COc2cc(-c3nc(N4CC(O)C4)nc4c3CCC4(F)F)ccc21
• InChI: InChI=1S/C21H22F2N4O4/c1-24-20(9-30-11-28)10-31-16-6-12(2-3-15(16)20)17-14-4-5-21(22,23)18(14)26-19(25-17)27-7-13(29)8-27/h2-3,6,11,13,24,29H,4-5,7-10H2,1H3
• InChIKey: ALMYZPNDTUJGOF-UHFFFAOYSA-N
• XLogP: 1.34
• TPSA: 96.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.43
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-(methylamino)-2H-1-benzofuran-3-yl]methyl formate?

The IUPAC name of [6-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-(methylamino)-2H-1-benzofuran-3-yl]methyl formate (CID 165396933) is [6-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-(methylamino)-2H-1-benzofuran-3-yl]methyl formate.

What is the SMILES notation for [6-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-(methylamino)-2H-1-benzofuran-3-yl]methyl formate?

The canonical SMILES for [6-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-(methylamino)-2H-1-benzofuran-3-yl]methyl formate is CNC1(COC=O)COc2cc(-c3nc(N4CC(O)C4)nc4c3CCC4(F)F)ccc21.

What is the InChIKey of [6-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-(methylamino)-2H-1-benzofuran-3-yl]methyl formate?

The InChIKey is ALMYZPNDTUJGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O4/c1-24-20(9-30-11-28)10-31-16-6-12(2-3-15(16)20)17-14-4-5-21(22,23)18(14)26-19(25-17)27-7-13(29)8-27/h2-3,6,11,13,24,29H,4-5,7-10H2,1H3.

What are the key properties of [6-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-(methylamino)-2H-1-benzofuran-3-yl]methyl formate?

[6-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-(methylamino)-2H-1-benzofuran-3-yl]methyl formate has a molecular weight of 432.43 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-(methylamino)-2H-1-benzofuran-3-yl]methyl formate is sourced from PubChem (CID 165396933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).