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

C22H24F2N4O4 — CID 167207550

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

[7-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-4-(methylamino)-1,3-dihydroisochromen-4-yl]methyl formate (PubChem CID 167207550) has the molecular formula C22H24F2N4O4 and a molecular weight of 446.45 g/mol. Its IUPAC name is [7-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-4-(methylamino)-1,3-dihydroisochromen-4-yl]methyl formate.

Molecular Properties

• Compound Name: [7-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-4-(methylamino)-1,3-dihydroisochromen-4-yl]methyl formate
• PubChem CID: 167207550
• Molecular Formula: C22H24F2N4O4
• Molecular Weight: 446.45 g/mol
• Exact Mass: 446.18
• IUPAC Name: [7-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-4-(methylamino)-1,3-dihydroisochromen-4-yl]methyl formate
• SMILES: CNC1(COC=O)COCc2cc(-c3nc(N4CC(O)C4)nc4c3CCC4(F)F)ccc21
• InChI: InChI=1S/C22H24F2N4O4/c1-25-21(11-32-12-29)10-31-9-14-6-13(2-3-17(14)21)18-16-4-5-22(23,24)19(16)27-20(26-18)28-7-15(30)8-28/h2-3,6,12,15,25,30H,4-5,7-11H2,1H3
• InChIKey: UKKLYQAIEYAHIP-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 96.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.45
LogP ≤ 5	1.48
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 [7-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-4-(methylamino)-1,3-dihydroisochromen-4-yl]methyl formate?

The IUPAC name of [7-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-4-(methylamino)-1,3-dihydroisochromen-4-yl]methyl formate (CID 167207550) is [7-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-4-(methylamino)-1,3-dihydroisochromen-4-yl]methyl formate.

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

The canonical SMILES for [7-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-4-(methylamino)-1,3-dihydroisochromen-4-yl]methyl formate is CNC1(COC=O)COCc2cc(-c3nc(N4CC(O)C4)nc4c3CCC4(F)F)ccc21.

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

The InChIKey is UKKLYQAIEYAHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O4/c1-25-21(11-32-12-29)10-31-9-14-6-13(2-3-17(14)21)18-16-4-5-22(23,24)19(16)27-20(26-18)28-7-15(30)8-28/h2-3,6,12,15,25,30H,4-5,7-11H2,1H3.

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

[7-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-4-(methylamino)-1,3-dihydroisochromen-4-yl]methyl formate has a molecular weight of 446.45 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[7,7-difluoro-2-(3-hydroxyazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-4-(methylamino)-1,3-dihydroisochromen-4-yl]methyl formate is sourced from PubChem (CID 167207550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).