(2R)-4-[6-[6-(3-ethyloxetan-3-yl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methylmorpholine;7-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;8-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-oxa-8-azabicyclo[3.2.1]octane;1-[4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone

C90H96F6N20O9 — CID 158909094

About (2R)-4-[6-[6-(3-ethyloxetan-3-yl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methylmorpholine;7-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;8-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-oxa-8-azabicyclo[3.2.1]octane;1-[4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone

(2R)-4-[6-[6-(3-ethyloxetan-3-yl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methylmorpholine;7-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;8-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-oxa-8-azabicyclo[3.2.1]octane;1-[4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone (PubChem CID 158909094) has the molecular formula C90H96F6N20O9 and a molecular weight of 1715.88 g/mol. Its IUPAC name is (2R)-4-[6-[6-(3-ethyloxetan-3-yl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methylmorpholine;7-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;8-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-oxa-8-azabicyclo[3.2.1]octane;1-[4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone.

Molecular Properties

• Compound Name: (2R)-4-[6-[6-(3-ethyloxetan-3-yl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methylmorpholine;7-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;8-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-oxa-8-azabicyclo[3.2.1]octane;1-[4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone
• PubChem CID: 158909094
• Molecular Formula: C90H96F6N20O9
• Molecular Weight: 1715.88 g/mol
• Exact Mass: 1714.76
• IUPAC Name: (2R)-4-[6-[6-(3-ethyloxetan-3-yl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methylmorpholine;7-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;8-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-oxa-8-azabicyclo[3.2.1]octane;1-[4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone
• SMILES: CC1(Oc2cc3c(cc2F)CN=C3c2cc(N3C4CCC3COC4)ncn2)CC1.CC1c2nc(C(F)(F)F)nn2CCN1c1cc(C2=NCc3cc(F)c(OC4(C)CC4)cc32)ncn1.CCC1(Oc2ccc3c(c2)C(c2cc(N4CCO[C@H](C)C4)ncn2)=NC3)COC1.COCC(=O)N1CCN(c2cc(C3=NCc4cc(F)c(OC5(C)CC5)cc43)ncn2)CC1
• InChI: InChI=1S/C23H21F4N7O.C23H26FN5O3.C22H23FN4O2.C22H26N4O3/c1-12-20-31-21(23(25,26)27)32-34(20)6-5-33(12)18-9-16(29-11-30-18)19-14-8-17(35-22(2)3-4-22)15(24)7-13(14)10-28-19;1-23(3-4-23)32-19-10-16-15(9-17(19)24)12-25-22(16)18-11-20(27-14-26-18)28-5-7-29(8-6-28)21(30)13-31-2;1-22(4-5-22)29-19-7-16-13(6-17(19)23)9-24-21(16)18-8-20(26-12-25-18)27-14-2-3-15(27)11-28-10-14;1-3-22(12-27-13-22)29-17-5-4-16-10-23-21(18(16)8-17)19-9-20(25-14-24-19)26-6-7-28-15(2)11-26/h7-9,11-12H,3-6,10H2,1-2H3;9-11,14H,3-8,12-13H2,1-2H3;6-8,12,14-15H,2-5,9-11H2,1H3;4-5,8-9,14-15H,3,6-7,10-13H2,1-2H3/t;;;15-/m...1/s1
• InChIKey: JGKKTANHJLALHP-HKLCZZMFSA-N
• XLogP: 12.16
• TPSA: 290.38 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 19
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1715.88
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[6-[6-(3-ethyloxetan-3-yl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methylmorpholine;7-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;8-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-oxa-8-azabicyclo[3.2.1]octane;1-[4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone?

The IUPAC name of (2R)-4-[6-[6-(3-ethyloxetan-3-yl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methylmorpholine;7-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;8-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-oxa-8-azabicyclo[3.2.1]octane;1-[4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone (CID 158909094) is (2R)-4-[6-[6-(3-ethyloxetan-3-yl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methylmorpholine;7-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;8-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-oxa-8-azabicyclo[3.2.1]octane;1-[4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone.

What is the SMILES notation for (2R)-4-[6-[6-(3-ethyloxetan-3-yl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methylmorpholine;7-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;8-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-oxa-8-azabicyclo[3.2.1]octane;1-[4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone?

The canonical SMILES for (2R)-4-[6-[6-(3-ethyloxetan-3-yl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methylmorpholine;7-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;8-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-oxa-8-azabicyclo[3.2.1]octane;1-[4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone is CC1(Oc2cc3c(cc2F)CN=C3c2cc(N3C4CCC3COC4)ncn2)CC1.CC1c2nc(C(F)(F)F)nn2CCN1c1cc(C2=NCc3cc(F)c(OC4(C)CC4)cc32)ncn1.CCC1(Oc2ccc3c(c2)C(c2cc(N4CCO[C@H](C)C4)ncn2)=NC3)COC1.COCC(=O)N1CCN(c2cc(C3=NCc4cc(F)c(OC5(C)CC5)cc43)ncn2)CC1.

What is the InChIKey of (2R)-4-[6-[6-(3-ethyloxetan-3-yl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methylmorpholine;7-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;8-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-oxa-8-azabicyclo[3.2.1]octane;1-[4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone?

The InChIKey is JGKKTANHJLALHP-HKLCZZMFSA-N. The full InChI is InChI=1S/C23H21F4N7O.C23H26FN5O3.C22H23FN4O2.C22H26N4O3/c1-12-20-31-21(23(25,26)27)32-34(20)6-5-33(12)18-9-16(29-11-30-18)19-14-8-17(35-22(2)3-4-22)15(24)7-13(14)10-28-19;1-23(3-4-23)32-19-10-16-15(9-17(19)24)12-25-22(16)18-11-20(27-14-26-18)28-5-7-29(8-6-28)21(30)13-31-2;1-22(4-5-22)29-19-7-16-13(6-17(19)23)9-24-21(16)18-8-20(26-12-25-18)27-14-2-3-15(27)11-28-10-14;1-3-22(12-27-13-22)29-17-5-4-16-10-23-21(18(16)8-17)19-9-20(25-14-24-19)26-6-7-28-15(2)11-26/h7-9,11-12H,3-6,10H2,1-2H3;9-11,14H,3-8,12-13H2,1-2H3;6-8,12,14-15H,2-5,9-11H2,1H3;4-5,8-9,14-15H,3,6-7,10-13H2,1-2H3/t;;;15-/m...1/s1.

What are the key properties of (2R)-4-[6-[6-(3-ethyloxetan-3-yl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methylmorpholine;7-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;8-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-oxa-8-azabicyclo[3.2.1]octane;1-[4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone?

(2R)-4-[6-[6-(3-ethyloxetan-3-yl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methylmorpholine;7-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;8-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-oxa-8-azabicyclo[3.2.1]octane;1-[4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone has a molecular weight of 1715.88 g/mol, XLogP of 12.16, 19 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[6-[6-(3-ethyloxetan-3-yl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methylmorpholine;7-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;8-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-oxa-8-azabicyclo[3.2.1]octane;1-[4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 158909094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).