5-[(3S)-3-[4-[1-[4-[[5-bromo-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C48H54BrN11O8S — CID 170674630

About 5-[(3S)-3-[4-[1-[4-[[5-bromo-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[(3S)-3-[4-[1-[4-[[5-bromo-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 170674630) has the molecular formula C48H54BrN11O8S and a molecular weight of 1025.00 g/mol. Its IUPAC name is 5-[(3S)-3-[4-[1-[4-[[5-bromo-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[(3S)-3-[4-[1-[4-[[5-bromo-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 170674630
• Molecular Formula: C48H54BrN11O8S
• Molecular Weight: 1025.00 g/mol
• Exact Mass: 1023.31
• IUPAC Name: 5-[(3S)-3-[4-[1-[4-[[5-bromo-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: COc1cc(N2CCC(N3CCN(C(=O)[C@H]4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2cccc3c2N(S(C)(=O)=O)CC3)n1
• InChI: InChI=1S/C48H54BrN11O8S/c1-28-23-37(52-48-50-26-35(49)43(54-48)51-36-6-4-5-29-12-18-59(42(29)36)69(3,66)67)40(68-2)25-39(28)56-16-13-31(14-17-56)55-19-21-57(22-20-55)45(63)30-11-15-58(27-30)32-7-8-33-34(24-32)47(65)60(46(33)64)38-9-10-41(61)53-44(38)62/h4-8,23-26,30-31,38H,9-22,27H2,1-3H3,(H,53,61,62)(H2,50,51,52,54)/t30-,38?/m0/s1
• InChIKey: LPBNUAMWNNJTKX-VZSKUFKGSA-N
• XLogP: 4.41
• TPSA: 210.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.00
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-[4-[1-[4-[[5-bromo-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[(3S)-3-[4-[1-[4-[[5-bromo-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 170674630) is 5-[(3S)-3-[4-[1-[4-[[5-bromo-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[(3S)-3-[4-[1-[4-[[5-bromo-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[(3S)-3-[4-[1-[4-[[5-bromo-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is COc1cc(N2CCC(N3CCN(C(=O)[C@H]4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2cccc3c2N(S(C)(=O)=O)CC3)n1.

What is the InChIKey of 5-[(3S)-3-[4-[1-[4-[[5-bromo-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is LPBNUAMWNNJTKX-VZSKUFKGSA-N. The full InChI is InChI=1S/C48H54BrN11O8S/c1-28-23-37(52-48-50-26-35(49)43(54-48)51-36-6-4-5-29-12-18-59(42(29)36)69(3,66)67)40(68-2)25-39(28)56-16-13-31(14-17-56)55-19-21-57(22-20-55)45(63)30-11-15-58(27-30)32-7-8-33-34(24-32)47(65)60(46(33)64)38-9-10-41(61)53-44(38)62/h4-8,23-26,30-31,38H,9-22,27H2,1-3H3,(H,53,61,62)(H2,50,51,52,54)/t30-,38?/m0/s1.

What are the key properties of 5-[(3S)-3-[4-[1-[4-[[5-bromo-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[(3S)-3-[4-[1-[4-[[5-bromo-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 1025.00 g/mol, XLogP of 4.41, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-3-[4-[1-[4-[[5-bromo-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 170674630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).