3-[2,6-difluoro-4-[2-[2-[[1-[5-methoxy-2-methyl-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]ethyl]phenyl]piperidine-2,6-dione

C43H50F2N10O5S — CID 167027065

About 3-[2,6-difluoro-4-[2-[2-[[1-[5-methoxy-2-methyl-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]ethyl]phenyl]piperidine-2,6-dione

3-[2,6-difluoro-4-[2-[2-[[1-[5-methoxy-2-methyl-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]ethyl]phenyl]piperidine-2,6-dione (PubChem CID 167027065) has the molecular formula C43H50F2N10O5S and a molecular weight of 857.00 g/mol. Its IUPAC name is 3-[2,6-difluoro-4-[2-[2-[[1-[5-methoxy-2-methyl-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]ethyl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[2,6-difluoro-4-[2-[2-[[1-[5-methoxy-2-methyl-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]ethyl]phenyl]piperidine-2,6-dione
• PubChem CID: 167027065
• Molecular Formula: C43H50F2N10O5S
• Molecular Weight: 857.00 g/mol
• Exact Mass: 856.37
• IUPAC Name: 3-[2,6-difluoro-4-[2-[2-[[1-[5-methoxy-2-methyl-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]ethyl]phenyl]piperidine-2,6-dione
• SMILES: COc1cc(N2CCC(NCCNCCc3cc(F)c(C4CCC(=O)NC4=O)c(F)c3)CC2)c(C)cc1Nc1nc(Nc2cccc3c2N(S(C)(=O)=O)CC3)c2cc[nH]c2n1
• InChI: InChI=1S/C43H50F2N10O5S/c1-25-21-34(50-43-52-40-30(10-15-48-40)41(53-43)49-33-6-4-5-27-11-20-55(39(27)33)61(3,58)59)36(60-2)24-35(25)54-18-12-28(13-19-54)47-17-16-46-14-9-26-22-31(44)38(32(45)23-26)29-7-8-37(56)51-42(29)57/h4-6,10,15,21-24,28-29,46-47H,7-9,11-14,16-20H2,1-3H3,(H,51,56,57)(H3,48,49,50,52,53)
• InChIKey: DURFXKMTQNGEJA-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 185.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	857.00
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-difluoro-4-[2-[2-[[1-[5-methoxy-2-methyl-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]ethyl]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[2,6-difluoro-4-[2-[2-[[1-[5-methoxy-2-methyl-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]ethyl]phenyl]piperidine-2,6-dione (CID 167027065) is 3-[2,6-difluoro-4-[2-[2-[[1-[5-methoxy-2-methyl-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]ethyl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[2,6-difluoro-4-[2-[2-[[1-[5-methoxy-2-methyl-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]ethyl]phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[2,6-difluoro-4-[2-[2-[[1-[5-methoxy-2-methyl-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]ethyl]phenyl]piperidine-2,6-dione is COc1cc(N2CCC(NCCNCCc3cc(F)c(C4CCC(=O)NC4=O)c(F)c3)CC2)c(C)cc1Nc1nc(Nc2cccc3c2N(S(C)(=O)=O)CC3)c2cc[nH]c2n1.

What is the InChIKey of 3-[2,6-difluoro-4-[2-[2-[[1-[5-methoxy-2-methyl-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]ethyl]phenyl]piperidine-2,6-dione?

The InChIKey is DURFXKMTQNGEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50F2N10O5S/c1-25-21-34(50-43-52-40-30(10-15-48-40)41(53-43)49-33-6-4-5-27-11-20-55(39(27)33)61(3,58)59)36(60-2)24-35(25)54-18-12-28(13-19-54)47-17-16-46-14-9-26-22-31(44)38(32(45)23-26)29-7-8-37(56)51-42(29)57/h4-6,10,15,21-24,28-29,46-47H,7-9,11-14,16-20H2,1-3H3,(H,51,56,57)(H3,48,49,50,52,53).

What are the key properties of 3-[2,6-difluoro-4-[2-[2-[[1-[5-methoxy-2-methyl-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]ethyl]phenyl]piperidine-2,6-dione?

3-[2,6-difluoro-4-[2-[2-[[1-[5-methoxy-2-methyl-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]ethyl]phenyl]piperidine-2,6-dione has a molecular weight of 857.00 g/mol, XLogP of 5.27, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-difluoro-4-[2-[2-[[1-[5-methoxy-2-methyl-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]ethyl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 167027065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).