3-[6-[3-[[4-[1-[4-[[5-chloro-4-[(1-methylsulfonylindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C₄₆H₅₂ClN₁₁O₆S — CID 175587127

About 3-[6-[3-[[4-[1-[4-[[5-chloro-4-[(1-methylsulfonylindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[3-[[4-[1-[4-[[5-chloro-4-[(1-methylsulfonylindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 175587127) has the molecular formula C₄₆H₅₂ClN₁₁O₆S and a molecular weight of 922.51 g/mol. Its IUPAC name is 3-[6-[3-[[4-[1-[4-[[5-chloro-4-[(1-methylsulfonylindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[3-[[4-[1-[4-[[5-chloro-4-[(1-methylsulfonylindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 175587127
• Molecular Formula: C₄₆H₅₂ClN₁₁O₆S
• Molecular Weight: 922.51 g/mol
• Exact Mass: 921.35
• IUPAC Name: 3-[6-[3-[[4-[1-[4-[[5-chloro-4-[(1-methylsulfonylindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1cc(N2CCC(N3CCN(CC4CN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)C4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc3ccn(S(C)(=O)=O)c23)n1
• InChI: InChI=1S/C46H52ClN11O6S/c1-64-40-23-34(7-9-37(40)50-46-48-24-36(47)43(52-46)49-38-5-3-4-30-12-17-58(42(30)38)65(2,62)63)54-15-13-32(14-16-54)55-20-18-53(19-21-55)25-29-26-56(27-29)33-6-8-35-31(22-33)28-57(45(35)61)39-10-11-41(59)51-44(39)60/h3-9,12,17,22-24,29,32,39H,10-11,13-16,18-21,25-28H2,1-2H3,(H,51,59,60)(H2,48,49,50,52)
• InChIKey: DQBAAHKWZFNWRD-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 177.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.51
LogP ≤ 5	4.87
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 3-[6-[3-[[4-[1-[4-[[5-chloro-4-[(1-methylsulfonylindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[3-[[4-[1-[4-[[5-chloro-4-[(1-methylsulfonylindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 175587127) is 3-[6-[3-[[4-[1-[4-[[5-chloro-4-[(1-methylsulfonylindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[3-[[4-[1-[4-[[5-chloro-4-[(1-methylsulfonylindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[3-[[4-[1-[4-[[5-chloro-4-[(1-methylsulfonylindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(N2CCC(N3CCN(CC4CN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)C4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc3ccn(S(C)(=O)=O)c23)n1.

What is the InChIKey of 3-[6-[3-[[4-[1-[4-[[5-chloro-4-[(1-methylsulfonylindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is DQBAAHKWZFNWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52ClN11O6S/c1-64-40-23-34(7-9-37(40)50-46-48-24-36(47)43(52-46)49-38-5-3-4-30-12-17-58(42(30)38)65(2,62)63)54-15-13-32(14-16-54)55-20-18-53(19-21-55)25-29-26-56(27-29)33-6-8-35-31(22-33)28-57(45(35)61)39-10-11-41(59)51-44(39)60/h3-9,12,17,22-24,29,32,39H,10-11,13-16,18-21,25-28H2,1-2H3,(H,51,59,60)(H2,48,49,50,52).

What are the key properties of 3-[6-[3-[[4-[1-[4-[[5-chloro-4-[(1-methylsulfonylindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[3-[[4-[1-[4-[[5-chloro-4-[(1-methylsulfonylindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 922.51 g/mol, XLogP of 4.87, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-[[4-[1-[4-[[5-chloro-4-[(1-methylsulfonylindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175587127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175587127 — identifiers, structure, computed properties (public domain)

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