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

C94H113N15O21S — CID 157182977

IUPACacetonitrile;2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(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;methane;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole
SMILESC.CC#N.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(C1CCC(=O)NC1=O)C2=O.Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C42H49N7O9.C28H32N2O11S.C21H25N5O.C2H3N.CH4/c1-27-25-48(36-23-34(44-26-45-36)38-32-22-30(58-42(2)9-10-42)4-3-28(32)24-43-38)12-11-47(27)13-14-54-15-16-55-17-18-56-19-20-57-29-5-6-31-33(21-29)41(53)49(40(31)52)35-7-8-37(50)46-39(35)51;1-19-2-5-21(6-3-19)42(35,36)41-17-15-39-13-11-37-10-12-38-14-16-40-20-4-7-22-23(18-20)28(34)30(27(22)33)24-8-9-25(31)29-26(24)32;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;1-2-3;/h3-6,21-23,26-27,35H,7-20,24-25H2,1-2H3,(H,46,50,51);2-7,18,24H,8-17H2,1H3,(H,29,31,32);3-4,9-10,13-14,22H,5-8,11-12H2,1-2H3;1H3;1H4/t27-,35?;;14-;;/m0.0../s1
InChIKeyAOTXNXNPCPJUEN-CARNGURSSA-N
MW1821.09 g/mol
LogP7.75
Rot. Bonds38

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

acetonitrile;2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(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;methane;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole (PubChem CID 157182977) has the molecular formula C94H113N15O21S and a molecular weight of 1821.09 g/mol. Its IUPAC name is acetonitrile;2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(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;methane;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole.

Molecular Properties

Compound Nameacetonitrile;2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(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;methane;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole
PubChem CID157182977
Molecular FormulaC94H113N15O21S
Molecular Weight1821.09 g/mol
Exact Mass1819.80
IUPAC Nameacetonitrile;2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(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;methane;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole
SMILESC.CC#N.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(C1CCC(=O)NC1=O)C2=O.Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C42H49N7O9.C28H32N2O11S.C21H25N5O.C2H3N.CH4/c1-27-25-48(36-23-34(44-26-45-36)38-32-22-30(58-42(2)9-10-42)4-3-28(32)24-43-38)12-11-47(27)13-14-54-15-16-55-17-18-56-19-20-57-29-5-6-31-33(21-29)41(53)49(40(31)52)35-7-8-37(50)46-39(35)51;1-19-2-5-21(6-3-19)42(35,36)41-17-15-39-13-11-37-10-12-38-14-16-40-20-4-7-22-23(18-20)28(34)30(27(22)33)24-8-9-25(31)29-26(24)32;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;1-2-3;/h3-6,21-23,26-27,35H,7-20,24-25H2,1-2H3,(H,46,50,51);2-7,18,24H,8-17H2,1H3,(H,29,31,32);3-4,9-10,13-14,22H,5-8,11-12H2,1-2H3;1H3;1H4/t27-,35?;;14-;;/m0.0../s1
InChIKeyAOTXNXNPCPJUEN-CARNGURSSA-N
XLogP7.75
TPSA424.59 Ų
H-Bond Donors3
H-Bond Acceptors32
Rotatable Bonds38
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001821.09
LogP ≤ 57.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1032

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'}

Analyze acetonitrile;2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(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;methane;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(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;methane;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole?
The IUPAC name of acetonitrile;2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(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;methane;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole (CID 157182977) is acetonitrile;2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(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;methane;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole.
What is the SMILES notation for acetonitrile;2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(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;methane;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole?
The canonical SMILES for acetonitrile;2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(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;methane;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole is C.CC#N.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(C1CCC(=O)NC1=O)C2=O.Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1.
What is the InChIKey of acetonitrile;2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(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;methane;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole?
The InChIKey is AOTXNXNPCPJUEN-CARNGURSSA-N. The full InChI is InChI=1S/C42H49N7O9.C28H32N2O11S.C21H25N5O.C2H3N.CH4/c1-27-25-48(36-23-34(44-26-45-36)38-32-22-30(58-42(2)9-10-42)4-3-28(32)24-43-38)12-11-47(27)13-14-54-15-16-55-17-18-56-19-20-57-29-5-6-31-33(21-29)41(53)49(40(31)52)35-7-8-37(50)46-39(35)51;1-19-2-5-21(6-3-19)42(35,36)41-17-15-39-13-11-37-10-12-38-14-16-40-20-4-7-22-23(18-20)28(34)30(27(22)33)24-8-9-25(31)29-26(24)32;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;1-2-3;/h3-6,21-23,26-27,35H,7-20,24-25H2,1-2H3,(H,46,50,51);2-7,18,24H,8-17H2,1H3,(H,29,31,32);3-4,9-10,13-14,22H,5-8,11-12H2,1-2H3;1H3;1H4/t27-,35?;;14-;;/m0.0../s1.
What are the key properties of acetonitrile;2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(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;methane;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole?
acetonitrile;2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(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;methane;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole has a molecular weight of 1821.09 g/mol, XLogP of 7.75, 38 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-(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;methane;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole is sourced from PubChem (CID 157182977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).