(2S,6R)-2,6-dimethyl-4-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;5-(2-fluoro-4-methoxy-3-pyridinyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;4-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole

C110H122FN23O9S2 — CID 158446744

About (2S,6R)-2,6-dimethyl-4-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;5-(2-fluoro-4-methoxy-3-pyridinyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;4-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole

(2S,6R)-2,6-dimethyl-4-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;5-(2-fluoro-4-methoxy-3-pyridinyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;4-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole (PubChem CID 158446744) has the molecular formula C110H122FN23O9S2 and a molecular weight of 1993.47 g/mol. Its IUPAC name is (2S,6R)-2,6-dimethyl-4-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;5-(2-fluoro-4-methoxy-3-pyridinyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;4-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole.

Molecular Properties

• Compound Name: (2S,6R)-2,6-dimethyl-4-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;5-(2-fluoro-4-methoxy-3-pyridinyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;4-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole
• PubChem CID: 158446744
• Molecular Formula: C110H122FN23O9S2
• Molecular Weight: 1993.47 g/mol
• Exact Mass: 1991.92
• IUPAC Name: (2S,6R)-2,6-dimethyl-4-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;5-(2-fluoro-4-methoxy-3-pyridinyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;4-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole
• SMILES: CC(C)Oc1ccc2c(c1)C(c1ccnc(N3CCN(C)CC3)c1)=NC2.CC(C)Oc1ccc2c(c1)C(c1ccnc(N3CCN(S(C)(=O)=O)CC3)c1)=NC2.COc1ccnc(F)c1-c1ccc2c(c1)C(c1ccnc(N3CCN(S(C)(=O)=O)CC3)c1)=NC2.C[C@@H]1CN(c2cc(C3=NCc4ccc(-c5cnn(C)c5)cc43)ccn2)C[C@H](C)O1.Cn1cc(-c2ccc3c(c2)C(c2ccnc(N4CCOCC4)c2)=NC3)cn1
• InChI: InChI=1S/C24H24FN5O3S.C23H25N5O.C21H21N5O.C21H26N4O3S.C21H26N4O/c1-33-20-6-8-27-24(25)22(20)16-3-4-18-15-28-23(19(18)13-16)17-5-7-26-21(14-17)29-9-11-30(12-10-29)34(2,31)32;1-15-12-28(13-16(2)29-15)22-9-18(6-7-24-22)23-21-8-17(4-5-19(21)10-25-23)20-11-26-27(3)14-20;1-25-14-18(13-24-25)15-2-3-17-12-23-21(19(17)10-15)16-4-5-22-20(11-16)26-6-8-27-9-7-26;1-15(2)28-18-5-4-17-14-23-21(19(17)13-18)16-6-7-22-20(12-16)24-8-10-25(11-9-24)29(3,26)27;1-15(2)26-18-5-4-17-14-23-21(19(17)13-18)16-6-7-22-20(12-16)25-10-8-24(3)9-11-25/h3-8,13-14H,9-12,15H2,1-2H3;4-9,11,14-16H,10,12-13H2,1-3H3;2-5,10-11,13-14H,6-9,12H2,1H3;4-7,12-13,15H,8-11,14H2,1-3H3;4-7,12-13,15H,8-11,14H2,1-3H3/t;15-,16+
• InChIKey: HDMFQIFUUJBFDW-FGEHTHITSA-N
• XLogP: 14.11
• TPSA: 315.13 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 20
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1993.47
LogP ≤ 5	14.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2,6-dimethyl-4-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;5-(2-fluoro-4-methoxy-3-pyridinyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;4-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole?

The IUPAC name of (2S,6R)-2,6-dimethyl-4-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;5-(2-fluoro-4-methoxy-3-pyridinyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;4-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole (CID 158446744) is (2S,6R)-2,6-dimethyl-4-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;5-(2-fluoro-4-methoxy-3-pyridinyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;4-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole.

What is the SMILES notation for (2S,6R)-2,6-dimethyl-4-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;5-(2-fluoro-4-methoxy-3-pyridinyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;4-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole?

The canonical SMILES for (2S,6R)-2,6-dimethyl-4-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;5-(2-fluoro-4-methoxy-3-pyridinyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;4-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole is CC(C)Oc1ccc2c(c1)C(c1ccnc(N3CCN(C)CC3)c1)=NC2.CC(C)Oc1ccc2c(c1)C(c1ccnc(N3CCN(S(C)(=O)=O)CC3)c1)=NC2.COc1ccnc(F)c1-c1ccc2c(c1)C(c1ccnc(N3CCN(S(C)(=O)=O)CC3)c1)=NC2.C[C@@H]1CN(c2cc(C3=NCc4ccc(-c5cnn(C)c5)cc43)ccn2)C[C@H](C)O1.Cn1cc(-c2ccc3c(c2)C(c2ccnc(N4CCOCC4)c2)=NC3)cn1.

What is the InChIKey of (2S,6R)-2,6-dimethyl-4-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;5-(2-fluoro-4-methoxy-3-pyridinyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;4-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole?

The InChIKey is HDMFQIFUUJBFDW-FGEHTHITSA-N. The full InChI is InChI=1S/C24H24FN5O3S.C23H25N5O.C21H21N5O.C21H26N4O3S.C21H26N4O/c1-33-20-6-8-27-24(25)22(20)16-3-4-18-15-28-23(19(18)13-16)17-5-7-26-21(14-17)29-9-11-30(12-10-29)34(2,31)32;1-15-12-28(13-16(2)29-15)22-9-18(6-7-24-22)23-21-8-17(4-5-19(21)10-25-23)20-11-26-27(3)14-20;1-25-14-18(13-24-25)15-2-3-17-12-23-21(19(17)10-15)16-4-5-22-20(11-16)26-6-8-27-9-7-26;1-15(2)28-18-5-4-17-14-23-21(19(17)13-18)16-6-7-22-20(12-16)24-8-10-25(11-9-24)29(3,26)27;1-15(2)26-18-5-4-17-14-23-21(19(17)13-18)16-6-7-22-20(12-16)25-10-8-24(3)9-11-25/h3-8,13-14H,9-12,15H2,1-2H3;4-9,11,14-16H,10,12-13H2,1-3H3;2-5,10-11,13-14H,6-9,12H2,1H3;4-7,12-13,15H,8-11,14H2,1-3H3;4-7,12-13,15H,8-11,14H2,1-3H3/t;15-,16+;;;.

What are the key properties of (2S,6R)-2,6-dimethyl-4-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;5-(2-fluoro-4-methoxy-3-pyridinyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;4-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole?

(2S,6R)-2,6-dimethyl-4-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;5-(2-fluoro-4-methoxy-3-pyridinyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;4-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole has a molecular weight of 1993.47 g/mol, XLogP of 14.11, 20 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R)-2,6-dimethyl-4-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;5-(2-fluoro-4-methoxy-3-pyridinyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;4-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole is sourced from PubChem (CID 158446744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).