(2S)-4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methylmorpholine

C21H23FN4O2 — CID 157387812

About (2S)-4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methylmorpholine

(2S)-4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methylmorpholine (PubChem CID 157387812) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is (2S)-4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methylmorpholine.

Molecular Properties

• Compound Name: (2S)-4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methylmorpholine
• PubChem CID: 157387812
• Molecular Formula: C21H23FN4O2
• Molecular Weight: 382.44 g/mol
• Exact Mass: 382.18
• IUPAC Name: (2S)-4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methylmorpholine
• SMILES: C[C@H]1CN(c2cc(C3=NCc4cc(F)c(OC5(C)CC5)cc43)ncn2)CCO1
• InChI: InChI=1S/C21H23FN4O2/c1-13-11-26(5-6-27-13)19-9-17(24-12-25-19)20-15-8-18(28-21(2)3-4-21)16(22)7-14(15)10-23-20/h7-9,12-13H,3-6,10-11H2,1-2H3/t13-/m0/s1
• InChIKey: BLQFHNOWMAOQIX-ZDUSSCGKSA-N
• XLogP: 3.12
• TPSA: 59.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.44
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methylmorpholine?

The IUPAC name of (2S)-4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methylmorpholine (CID 157387812) is (2S)-4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methylmorpholine.

What is the SMILES notation for (2S)-4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methylmorpholine?

The canonical SMILES for (2S)-4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methylmorpholine is C[C@H]1CN(c2cc(C3=NCc4cc(F)c(OC5(C)CC5)cc43)ncn2)CCO1.

What is the InChIKey of (2S)-4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methylmorpholine?

The InChIKey is BLQFHNOWMAOQIX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-13-11-26(5-6-27-13)19-9-17(24-12-25-19)20-15-8-18(28-21(2)3-4-21)16(22)7-14(15)10-23-20/h7-9,12-13H,3-6,10-11H2,1-2H3/t13-/m0/s1.

What are the key properties of (2S)-4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methylmorpholine?

(2S)-4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methylmorpholine has a molecular weight of 382.44 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methylmorpholine is sourced from PubChem (CID 157387812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).