5-[(3R)-3-[[4-[1-[4-[[5-bromo-4-[(1-methylsulfonylindol-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C₄₈H₅₄BrN₁₁O₇S — CID 175587118

About 5-[(3R)-3-[[4-[1-[4-[[5-bromo-4-[(1-methylsulfonylindol-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[(3R)-3-[[4-[1-[4-[[5-bromo-4-[(1-methylsulfonylindol-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 175587118) has the molecular formula C₄₈H₅₄BrN₁₁O₇S and a molecular weight of 1009.00 g/mol. Its IUPAC name is 5-[(3R)-3-[[4-[1-[4-[[5-bromo-4-[(1-methylsulfonylindol-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[(3R)-3-[[4-[1-[4-[[5-bromo-4-[(1-methylsulfonylindol-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 175587118
• Molecular Formula: C₄₈H₅₄BrN₁₁O₇S
• Molecular Weight: 1009.00 g/mol
• Exact Mass: 1007.31
• IUPAC Name: 5-[(3R)-3-[[4-[1-[4-[[5-bromo-4-[(1-methylsulfonylindol-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: COc1cc(N2CCC(N3CCN(C[C@H]4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2cccc3ccn(S(C)(=O)=O)c23)n1
• InChI: InChI=1S/C48H54BrN11O7S/c1-29-23-38(52-48-50-26-36(49)44(54-48)51-37-6-4-5-31-12-18-59(43(31)37)68(3,65)66)41(67-2)25-40(29)57-16-13-32(14-17-57)56-21-19-55(20-22-56)27-30-11-15-58(28-30)33-7-8-34-35(24-33)47(64)60(46(34)63)39-9-10-42(61)53-45(39)62/h4-8,12,18,23-26,30,32,39H,9-11,13-17,19-22,27-28H2,1-3H3,(H,53,61,62)(H2,50,51,52,54)/t30-,39?/m1/s1
• InChIKey: TYWAVJGJGSJSDQ-HOPWYFMXSA-N
• XLogP: 5.32
• TPSA: 194.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.00
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-[[4-[1-[4-[[5-bromo-4-[(1-methylsulfonylindol-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[(3R)-3-[[4-[1-[4-[[5-bromo-4-[(1-methylsulfonylindol-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 175587118) is 5-[(3R)-3-[[4-[1-[4-[[5-bromo-4-[(1-methylsulfonylindol-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[(3R)-3-[[4-[1-[4-[[5-bromo-4-[(1-methylsulfonylindol-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[(3R)-3-[[4-[1-[4-[[5-bromo-4-[(1-methylsulfonylindol-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is COc1cc(N2CCC(N3CCN(C[C@H]4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2cccc3ccn(S(C)(=O)=O)c23)n1.

What is the InChIKey of 5-[(3R)-3-[[4-[1-[4-[[5-bromo-4-[(1-methylsulfonylindol-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is TYWAVJGJGSJSDQ-HOPWYFMXSA-N. The full InChI is InChI=1S/C48H54BrN11O7S/c1-29-23-38(52-48-50-26-36(49)44(54-48)51-37-6-4-5-31-12-18-59(43(31)37)68(3,65)66)41(67-2)25-40(29)57-16-13-32(14-17-57)56-21-19-55(20-22-56)27-30-11-15-58(28-30)33-7-8-34-35(24-33)47(64)60(46(34)63)39-9-10-42(61)53-45(39)62/h4-8,12,18,23-26,30,32,39H,9-11,13-17,19-22,27-28H2,1-3H3,(H,53,61,62)(H2,50,51,52,54)/t30-,39?/m1/s1.

What are the key properties of 5-[(3R)-3-[[4-[1-[4-[[5-bromo-4-[(1-methylsulfonylindol-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[(3R)-3-[[4-[1-[4-[[5-bromo-4-[(1-methylsulfonylindol-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 1009.00 g/mol, XLogP of 5.32, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-3-[[4-[1-[4-[[5-bromo-4-[(1-methylsulfonylindol-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 175587118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175587118 — identifiers, structure, computed properties (public domain)

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