acetonitrile;2-(2,6-dioxopiperidin-3-yl)-5-(4-ethylpiperidin-1-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-isoindole

C95H117N19O10 — CID 159525263

About acetonitrile;2-(2,6-dioxopiperidin-3-yl)-5-(4-ethylpiperidin-1-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-isoindole

acetonitrile;2-(2,6-dioxopiperidin-3-yl)-5-(4-ethylpiperidin-1-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-isoindole (PubChem CID 159525263) has the molecular formula C95H117N19O10 and a molecular weight of 1685.10 g/mol. Its IUPAC name is acetonitrile;2-(2,6-dioxopiperidin-3-yl)-5-(4-ethylpiperidin-1-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-isoindole.

Molecular Properties

• Compound Name: acetonitrile;2-(2,6-dioxopiperidin-3-yl)-5-(4-ethylpiperidin-1-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-isoindole
• PubChem CID: 159525263
• Molecular Formula: C95H117N19O10
• Molecular Weight: 1685.10 g/mol
• Exact Mass: 1683.92
• IUPAC Name: acetonitrile;2-(2,6-dioxopiperidin-3-yl)-5-(4-ethylpiperidin-1-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-isoindole
• SMILES: CC#N.CCC1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.C[C@H]1CN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ncn2)CCN1CC1CCN(CC2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1.C[C@H]1CN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ncn2)CCN1CC1CCNCC1
• InChI: InChI=1S/C46H55N9O5.C27H36N6O.C20H23N3O4.C2H3N/c1-29-25-54(40-23-38(48-28-49-40)42-36-22-34(60-46(2)13-14-46)5-3-32(36)24-47-42)20-19-53(29)27-31-9-15-51(16-10-31)26-30-11-17-52(18-12-30)33-4-6-35-37(21-33)45(59)55(44(35)58)39-7-8-41(56)50-43(39)57;1-19-16-33(12-11-32(19)17-20-5-9-28-10-6-20)25-14-24(30-18-31-25)26-23-13-22(34-27(2)7-8-27)4-3-21(23)15-29-26;1-2-12-7-9-22(10-8-12)13-3-4-14-15(11-13)20(27)23(19(14)26)16-5-6-17(24)21-18(16)25;1-2-3/h3-6,21-23,28-31,39H,7-20,24-27H2,1-2H3,(H,50,56,57);3-4,13-14,18-20,28H,5-12,15-17H2,1-2H3;3-4,11-12,16H,2,5-10H2,1H3,(H,21,24,25);1H3/t29-,39?;19-;;/m00../s1
• InChIKey: MCHOBZDFGVBXDK-VPCSIFCQSA-N
• XLogP: 9.81
• TPSA: 320.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1685.10
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-(2,6-dioxopiperidin-3-yl)-5-(4-ethylpiperidin-1-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-isoindole?

The IUPAC name of acetonitrile;2-(2,6-dioxopiperidin-3-yl)-5-(4-ethylpiperidin-1-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-isoindole (CID 159525263) is acetonitrile;2-(2,6-dioxopiperidin-3-yl)-5-(4-ethylpiperidin-1-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-isoindole.

What is the SMILES notation for acetonitrile;2-(2,6-dioxopiperidin-3-yl)-5-(4-ethylpiperidin-1-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-isoindole?

The canonical SMILES for acetonitrile;2-(2,6-dioxopiperidin-3-yl)-5-(4-ethylpiperidin-1-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-isoindole is CC#N.CCC1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.C[C@H]1CN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ncn2)CCN1CC1CCN(CC2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1.C[C@H]1CN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ncn2)CCN1CC1CCNCC1.

What is the InChIKey of acetonitrile;2-(2,6-dioxopiperidin-3-yl)-5-(4-ethylpiperidin-1-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-isoindole?

The InChIKey is MCHOBZDFGVBXDK-VPCSIFCQSA-N. The full InChI is InChI=1S/C46H55N9O5.C27H36N6O.C20H23N3O4.C2H3N/c1-29-25-54(40-23-38(48-28-49-40)42-36-22-34(60-46(2)13-14-46)5-3-32(36)24-47-42)20-19-53(29)27-31-9-15-51(16-10-31)26-30-11-17-52(18-12-30)33-4-6-35-37(21-33)45(59)55(44(35)58)39-7-8-41(56)50-43(39)57;1-19-16-33(12-11-32(19)17-20-5-9-28-10-6-20)25-14-24(30-18-31-25)26-23-13-22(34-27(2)7-8-27)4-3-21(23)15-29-26;1-2-12-7-9-22(10-8-12)13-3-4-14-15(11-13)20(27)23(19(14)26)16-5-6-17(24)21-18(16)25;1-2-3/h3-6,21-23,28-31,39H,7-20,24-27H2,1-2H3,(H,50,56,57);3-4,13-14,18-20,28H,5-12,15-17H2,1-2H3;3-4,11-12,16H,2,5-10H2,1H3,(H,21,24,25);1H3/t29-,39?;19-;;/m00../s1.

What are the key properties of acetonitrile;2-(2,6-dioxopiperidin-3-yl)-5-(4-ethylpiperidin-1-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-isoindole?

acetonitrile;2-(2,6-dioxopiperidin-3-yl)-5-(4-ethylpiperidin-1-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-isoindole has a molecular weight of 1685.10 g/mol, XLogP of 9.81, 19 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;2-(2,6-dioxopiperidin-3-yl)-5-(4-ethylpiperidin-1-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methyl-4-(piperidin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-isoindole is sourced from PubChem (CID 159525263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).