5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;2-[2-[2-[2-[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(3-methyl-2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione

C93H110N14O21S — CID 158727568

About 5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;2-[2-[2-[2-[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(3-methyl-2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione

5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;2-[2-[2-[2-[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(3-methyl-2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione (PubChem CID 158727568) has the molecular formula C93H110N14O21S and a molecular weight of 1792.05 g/mol. Its IUPAC name is 5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;2-[2-[2-[2-[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(3-methyl-2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;2-[2-[2-[2-[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(3-methyl-2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione
• PubChem CID: 158727568
• Molecular Formula: C93H110N14O21S
• Molecular Weight: 1792.05 g/mol
• Exact Mass: 1790.77
• IUPAC Name: 5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;2-[2-[2-[2-[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(3-methyl-2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione
• SMILES: C[C@H]1CN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ncn2)CCN1.C[C@H]1CN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ncn2)CCN1CCOCCOCCOCCOc1ccc2c(c1)C(=O)N(C1(C)CCC(=O)NC1=O)C2=O.Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOc2ccc3c(c2)C(=O)N(C2(C)CCC(=O)NC2=O)C3=O)cc1
• InChI: InChI=1S/C43H51N7O9.C29H34N2O11S.C21H25N5O/c1-28-26-49(36-24-35(45-27-46-36)38-33-23-31(59-42(2)10-11-42)5-4-29(33)25-44-38)13-12-48(28)14-15-55-16-17-56-18-19-57-20-21-58-30-6-7-32-34(22-30)40(53)50(39(32)52)43(3)9-8-37(51)47-41(43)54;1-20-3-6-22(7-4-20)43(36,37)42-18-16-40-14-12-38-11-13-39-15-17-41-21-5-8-23-24(19-21)27(34)31(26(23)33)29(2)10-9-25(32)30-28(29)35;1-14-12-26(8-7-22-14)19-10-18(24-13-25-19)20-17-9-16(27-21(2)5-6-21)4-3-15(17)11-23-20/h4-7,22-24,27-28H,8-21,25-26H2,1-3H3,(H,47,51,54);3-8,19H,9-18H2,1-2H3,(H,30,32,35);3-4,9-10,13-14,22H,5-8,11-12H2,1-2H3/t28-,43?;;14-/m0.0/s1
• InChIKey: IKRWUJAHRRXHGA-WDWBTBSLSA-N
• XLogP: 7.37
• TPSA: 400.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Rotatable Bonds: 38
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1792.05
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;2-[2-[2-[2-[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(3-methyl-2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione?

The IUPAC name of 5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;2-[2-[2-[2-[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(3-methyl-2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione (CID 158727568) is 5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;2-[2-[2-[2-[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(3-methyl-2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione.

What is the SMILES notation for 5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;2-[2-[2-[2-[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(3-methyl-2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione?

The canonical SMILES for 5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;2-[2-[2-[2-[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(3-methyl-2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione is C[C@H]1CN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ncn2)CCN1.C[C@H]1CN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ncn2)CCN1CCOCCOCCOCCOc1ccc2c(c1)C(=O)N(C1(C)CCC(=O)NC1=O)C2=O.Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOc2ccc3c(c2)C(=O)N(C2(C)CCC(=O)NC2=O)C3=O)cc1.

What is the InChIKey of 5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;2-[2-[2-[2-[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(3-methyl-2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione?

The InChIKey is IKRWUJAHRRXHGA-WDWBTBSLSA-N. The full InChI is InChI=1S/C43H51N7O9.C29H34N2O11S.C21H25N5O/c1-28-26-49(36-24-35(45-27-46-36)38-33-23-31(59-42(2)10-11-42)5-4-29(33)25-44-38)13-12-48(28)14-15-55-16-17-56-18-19-57-20-21-58-30-6-7-32-34(22-30)40(53)50(39(32)52)43(3)9-8-37(51)47-41(43)54;1-20-3-6-22(7-4-20)43(36,37)42-18-16-40-14-12-38-11-13-39-15-17-41-21-5-8-23-24(19-21)27(34)31(26(23)33)29(2)10-9-25(32)30-28(29)35;1-14-12-26(8-7-22-14)19-10-18(24-13-25-19)20-17-9-16(27-21(2)5-6-21)4-3-15(17)11-23-20/h4-7,22-24,27-28H,8-21,25-26H2,1-3H3,(H,47,51,54);3-8,19H,9-18H2,1-2H3,(H,30,32,35);3-4,9-10,13-14,22H,5-8,11-12H2,1-2H3/t28-,43?;;14-/m0.0/s1.

What are the key properties of 5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;2-[2-[2-[2-[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(3-methyl-2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione?

5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;2-[2-[2-[2-[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(3-methyl-2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione has a molecular weight of 1792.05 g/mol, XLogP of 7.37, 38 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;2-[2-[2-[2-[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(3-methyl-2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione is sourced from PubChem (CID 158727568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).