3-[3-[3-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]propyl-methylamino]phenyl]piperidine-2,6-dione

C43H52FN11O4S — CID 167026922

About 3-[3-[3-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]propyl-methylamino]phenyl]piperidine-2,6-dione

3-[3-[3-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]propyl-methylamino]phenyl]piperidine-2,6-dione (PubChem CID 167026922) has the molecular formula C43H52FN11O4S and a molecular weight of 838.03 g/mol. Its IUPAC name is 3-[3-[3-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]propyl-methylamino]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-[3-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]propyl-methylamino]phenyl]piperidine-2,6-dione
• PubChem CID: 167026922
• Molecular Formula: C43H52FN11O4S
• Molecular Weight: 838.03 g/mol
• Exact Mass: 837.39
• IUPAC Name: 3-[3-[3-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]propyl-methylamino]phenyl]piperidine-2,6-dione
• SMILES: CN(CCCNCCNC1CCN(c2ccc(Nc3nc(Nc4cccc5c4N(S(C)(=O)=O)CC5)c4cc[nH]c4n3)cc2F)CC1)c1cccc(C2CCC(=O)NC2=O)c1
• InChI: InChI=1S/C43H52FN11O4S/c1-53(32-8-3-7-29(26-32)33-11-13-38(56)50-42(33)57)22-5-18-45-20-21-46-30-16-23-54(24-17-30)37-12-10-31(27-35(37)44)48-43-51-40-34(14-19-47-40)41(52-43)49-36-9-4-6-28-15-25-55(39(28)36)60(2,58)59/h3-4,6-10,12,14,19,26-27,30,33,45-46H,5,11,13,15-18,20-25H2,1-2H3,(H,50,56,57)(H3,47,48,49,51,52)
• InChIKey: ZAJPCCUDBMKDDM-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 179.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	838.03
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]propyl-methylamino]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[3-[3-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]propyl-methylamino]phenyl]piperidine-2,6-dione (CID 167026922) is 3-[3-[3-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]propyl-methylamino]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-[3-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]propyl-methylamino]phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-[3-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]propyl-methylamino]phenyl]piperidine-2,6-dione is CN(CCCNCCNC1CCN(c2ccc(Nc3nc(Nc4cccc5c4N(S(C)(=O)=O)CC5)c4cc[nH]c4n3)cc2F)CC1)c1cccc(C2CCC(=O)NC2=O)c1.

What is the InChIKey of 3-[3-[3-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]propyl-methylamino]phenyl]piperidine-2,6-dione?

The InChIKey is ZAJPCCUDBMKDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52FN11O4S/c1-53(32-8-3-7-29(26-32)33-11-13-38(56)50-42(33)57)22-5-18-45-20-21-46-30-16-23-54(24-17-30)37-12-10-31(27-35(37)44)48-43-51-40-34(14-19-47-40)41(52-43)49-36-9-4-6-28-15-25-55(39(28)36)60(2,58)59/h3-4,6-10,12,14,19,26-27,30,33,45-46H,5,11,13,15-18,20-25H2,1-2H3,(H,50,56,57)(H3,47,48,49,51,52).

What are the key properties of 3-[3-[3-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]propyl-methylamino]phenyl]piperidine-2,6-dione?

3-[3-[3-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]propyl-methylamino]phenyl]piperidine-2,6-dione has a molecular weight of 838.03 g/mol, XLogP of 5.10, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[2-[[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethylamino]propyl-methylamino]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 167026922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).