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

C92H109N15O19S — CID 159556055

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

acetonitrile;5-[2-[2-[2-[(2S,6R)-2,6-dimethyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole;2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;methane (PubChem CID 159556055) has the molecular formula C92H109N15O19S and a molecular weight of 1761.04 g/mol. Its IUPAC name is acetonitrile;5-[2-[2-[2-[(2S,6R)-2,6-dimethyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole;2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;methane.

Molecular Properties

• Compound Name: acetonitrile;5-[2-[2-[2-[(2S,6R)-2,6-dimethyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole;2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;methane
• PubChem CID: 159556055
• Molecular Formula: C92H109N15O19S
• Molecular Weight: 1761.04 g/mol
• Exact Mass: 1759.77
• IUPAC Name: acetonitrile;5-[2-[2-[2-[(2S,6R)-2,6-dimethyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole;2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;methane
• SMILES: C.CC#N.C[C@@H]1CN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ncn2)C[C@H](C)N1.C[C@@H]1CN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ncn2)C[C@H](C)N1CCOCCOCCOc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.Cc1ccc(S(=O)(=O)OCCOCCOCCOc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
• InChI: InChI=1S/C41H47N7O8.C26H28N2O10S.C22H27N5O.C2H3N.CH4/c1-25-22-46(35-20-33(43-24-44-35)37-31-19-29(56-41(3)10-11-41)5-4-27(31)21-42-37)23-26(2)47(25)12-13-53-14-15-54-16-17-55-28-6-7-30-32(18-28)40(52)48(39(30)51)34-8-9-36(49)45-38(34)50;1-17-2-5-19(6-3-17)39(33,34)38-15-13-36-11-10-35-12-14-37-18-4-7-20-21(16-18)26(32)28(25(20)31)22-8-9-23(29)27-24(22)30;1-14-11-27(12-15(2)26-14)20-9-19(24-13-25-20)21-18-8-17(28-22(3)6-7-22)5-4-16(18)10-23-21;1-2-3;/h4-7,18-20,24-26,34H,8-17,21-23H2,1-3H3,(H,45,49,50);2-7,16,22H,8-15H2,1H3,(H,27,29,30);4-5,8-9,13-15,26H,6-7,10-12H2,1-3H3;1H3;1H4/t25-,26+,34?;;14-,15+
• InChIKey: MFZTWXXLRQXROO-NEZQPWNMSA-N
• XLogP: 8.50
• TPSA: 406.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 32
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1761.04
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

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 acetonitrile;5-[2-[2-[2-[(2S,6R)-2,6-dimethyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole;2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;methane?

The IUPAC name of acetonitrile;5-[2-[2-[2-[(2S,6R)-2,6-dimethyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole;2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;methane (CID 159556055) is acetonitrile;5-[2-[2-[2-[(2S,6R)-2,6-dimethyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole;2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;methane.

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

The canonical SMILES for acetonitrile;5-[2-[2-[2-[(2S,6R)-2,6-dimethyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole;2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;methane is C.CC#N.C[C@@H]1CN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ncn2)C[C@H](C)N1.C[C@@H]1CN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ncn2)C[C@H](C)N1CCOCCOCCOc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.Cc1ccc(S(=O)(=O)OCCOCCOCCOc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1.

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

The InChIKey is MFZTWXXLRQXROO-NEZQPWNMSA-N. The full InChI is InChI=1S/C41H47N7O8.C26H28N2O10S.C22H27N5O.C2H3N.CH4/c1-25-22-46(35-20-33(43-24-44-35)37-31-19-29(56-41(3)10-11-41)5-4-27(31)21-42-37)23-26(2)47(25)12-13-53-14-15-54-16-17-55-28-6-7-30-32(18-28)40(52)48(39(30)51)34-8-9-36(49)45-38(34)50;1-17-2-5-19(6-3-17)39(33,34)38-15-13-36-11-10-35-12-14-37-18-4-7-20-21(16-18)26(32)28(25(20)31)22-8-9-23(29)27-24(22)30;1-14-11-27(12-15(2)26-14)20-9-19(24-13-25-20)21-18-8-17(28-22(3)6-7-22)5-4-16(18)10-23-21;1-2-3;/h4-7,18-20,24-26,34H,8-17,21-23H2,1-3H3,(H,45,49,50);2-7,16,22H,8-15H2,1H3,(H,27,29,30);4-5,8-9,13-15,26H,6-7,10-12H2,1-3H3;1H3;1H4/t25-,26+,34?;;14-,15+;;.

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

acetonitrile;5-[2-[2-[2-[(2S,6R)-2,6-dimethyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole;2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;methane has a molecular weight of 1761.04 g/mol, XLogP of 8.50, 32 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;5-[2-[2-[2-[(2S,6R)-2,6-dimethyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole;2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;methane is sourced from PubChem (CID 159556055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).