5-[3-[[4-[4-[[5-[(E)-amino(oxiran-2-ylidene)methyl]-2-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C44H52N12O6 — CID 174031743

About 5-[3-[[4-[4-[[5-[(E)-amino(oxiran-2-ylidene)methyl]-2-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[3-[[4-[4-[[5-[(E)-amino(oxiran-2-ylidene)methyl]-2-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 174031743) has the molecular formula C44H52N12O6 and a molecular weight of 844.98 g/mol. Its IUPAC name is 5-[3-[[4-[4-[[5-[(E)-amino(oxiran-2-ylidene)methyl]-2-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[3-[[4-[4-[[5-[(E)-amino(oxiran-2-ylidene)methyl]-2-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 174031743
• Molecular Formula: C44H52N12O6
• Molecular Weight: 844.98 g/mol
• Exact Mass: 844.41
• IUPAC Name: 5-[3-[[4-[4-[[5-[(E)-amino(oxiran-2-ylidene)methyl]-2-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CN1CCN([C@@H]2CCCN(c3ncc(/C(N)=C4/CO4)c(Nc4ccc(N5CCN(CC6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)cc4)n3)C2)C1=O
• InChI: InChI=1S/C44H52N12O6/c1-50-15-20-55(44(50)61)31-3-2-13-54(25-31)43-46-22-34(38(45)36-26-62-36)39(49-43)47-28-4-6-29(7-5-28)52-18-16-51(17-19-52)23-27-12-14-53(24-27)30-8-9-32-33(21-30)42(60)56(41(32)59)35-10-11-37(57)48-40(35)58/h4-9,21-22,27,31,35H,2-3,10-20,23-26,45H2,1H3,(H,46,47,49)(H,48,57,58)/b38-36+/t27?,31-,35?/m1/s1
• InChIKey: GEIHPBYZLKVHKE-JACPWVJNSA-N
• XLogP: 2.26
• TPSA: 196.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.98
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[4-[4-[[5-[(E)-amino(oxiran-2-ylidene)methyl]-2-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[3-[[4-[4-[[5-[(E)-amino(oxiran-2-ylidene)methyl]-2-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 174031743) is 5-[3-[[4-[4-[[5-[(E)-amino(oxiran-2-ylidene)methyl]-2-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[3-[[4-[4-[[5-[(E)-amino(oxiran-2-ylidene)methyl]-2-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[3-[[4-[4-[[5-[(E)-amino(oxiran-2-ylidene)methyl]-2-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CN1CCN([C@@H]2CCCN(c3ncc(/C(N)=C4/CO4)c(Nc4ccc(N5CCN(CC6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)cc4)n3)C2)C1=O.

What is the InChIKey of 5-[3-[[4-[4-[[5-[(E)-amino(oxiran-2-ylidene)methyl]-2-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is GEIHPBYZLKVHKE-JACPWVJNSA-N. The full InChI is InChI=1S/C44H52N12O6/c1-50-15-20-55(44(50)61)31-3-2-13-54(25-31)43-46-22-34(38(45)36-26-62-36)39(49-43)47-28-4-6-29(7-5-28)52-18-16-51(17-19-52)23-27-12-14-53(24-27)30-8-9-32-33(21-30)42(60)56(41(32)59)35-10-11-37(57)48-40(35)58/h4-9,21-22,27,31,35H,2-3,10-20,23-26,45H2,1H3,(H,46,47,49)(H,48,57,58)/b38-36+/t27?,31-,35?/m1/s1.

What are the key properties of 5-[3-[[4-[4-[[5-[(E)-amino(oxiran-2-ylidene)methyl]-2-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[3-[[4-[4-[[5-[(E)-amino(oxiran-2-ylidene)methyl]-2-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 844.98 g/mol, XLogP of 2.26, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[4-[4-[[5-[(E)-amino(oxiran-2-ylidene)methyl]-2-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 174031743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).