3-[4-[[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]piperazin-1-yl]methyl]cyclobutyl]-methylamino]phenyl]piperidine-2,6-dione

C47H59BrN10O5S — CID 167027408

About 3-[4-[[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]piperazin-1-yl]methyl]cyclobutyl]-methylamino]phenyl]piperidine-2,6-dione

3-[4-[[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]piperazin-1-yl]methyl]cyclobutyl]-methylamino]phenyl]piperidine-2,6-dione (PubChem CID 167027408) has the molecular formula C47H59BrN10O5S and a molecular weight of 956.02 g/mol. Its IUPAC name is 3-[4-[[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]piperazin-1-yl]methyl]cyclobutyl]-methylamino]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[[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]piperazin-1-yl]methyl]cyclobutyl]-methylamino]phenyl]piperidine-2,6-dione
• PubChem CID: 167027408
• Molecular Formula: C47H59BrN10O5S
• Molecular Weight: 956.02 g/mol
• Exact Mass: 954.36
• IUPAC Name: 3-[4-[[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]piperazin-1-yl]methyl]cyclobutyl]-methylamino]phenyl]piperidine-2,6-dione
• SMILES: COc1cc(N2CCC(N3CCN(CC4CC(N(C)c5ccc(C6CCC(=O)NC6=O)cc5)C4)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2cccc3c2N(S(C)(=O)=O)CC3)n1
• InChI: InChI=1S/C47H59BrN10O5S/c1-30-24-40(51-47-49-28-38(48)45(53-47)50-39-7-5-6-33-14-19-58(44(33)39)64(4,61)62)42(63-3)27-41(30)57-17-15-35(16-18-57)56-22-20-55(21-23-56)29-31-25-36(26-31)54(2)34-10-8-32(9-11-34)37-12-13-43(59)52-46(37)60/h5-11,24,27-28,31,35-37H,12-23,25-26,29H2,1-4H3,(H,52,59,60)(H2,49,50,51,53)
• InChIKey: BUOKNWHVLGABQX-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 155.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.02
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[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]piperazin-1-yl]methyl]cyclobutyl]-methylamino]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[[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]piperazin-1-yl]methyl]cyclobutyl]-methylamino]phenyl]piperidine-2,6-dione (CID 167027408) is 3-[4-[[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]piperazin-1-yl]methyl]cyclobutyl]-methylamino]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[[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]piperazin-1-yl]methyl]cyclobutyl]-methylamino]phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[[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]piperazin-1-yl]methyl]cyclobutyl]-methylamino]phenyl]piperidine-2,6-dione is COc1cc(N2CCC(N3CCN(CC4CC(N(C)c5ccc(C6CCC(=O)NC6=O)cc5)C4)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2cccc3c2N(S(C)(=O)=O)CC3)n1.

What is the InChIKey of 3-[4-[[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]piperazin-1-yl]methyl]cyclobutyl]-methylamino]phenyl]piperidine-2,6-dione?

The InChIKey is BUOKNWHVLGABQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H59BrN10O5S/c1-30-24-40(51-47-49-28-38(48)45(53-47)50-39-7-5-6-33-14-19-58(44(33)39)64(4,61)62)42(63-3)27-41(30)57-17-15-35(16-18-57)56-22-20-55(21-23-56)29-31-25-36(26-31)54(2)34-10-8-32(9-11-34)37-12-13-43(59)52-46(37)60/h5-11,24,27-28,31,35-37H,12-23,25-26,29H2,1-4H3,(H,52,59,60)(H2,49,50,51,53).

What are the key properties of 3-[4-[[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]piperazin-1-yl]methyl]cyclobutyl]-methylamino]phenyl]piperidine-2,6-dione?

3-[4-[[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]piperazin-1-yl]methyl]cyclobutyl]-methylamino]phenyl]piperidine-2,6-dione has a molecular weight of 956.02 g/mol, XLogP of 6.39, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[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]piperazin-1-yl]methyl]cyclobutyl]-methylamino]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 167027408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).