3-[4-[2-[4-[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]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione

C43H49FN10O4S — CID 167026924

About 3-[4-[2-[4-[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]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione

3-[4-[2-[4-[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]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione (PubChem CID 167026924) has the molecular formula C43H49FN10O4S and a molecular weight of 821.00 g/mol. Its IUPAC name is 3-[4-[2-[4-[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]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[2-[4-[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]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione
• PubChem CID: 167026924
• Molecular Formula: C43H49FN10O4S
• Molecular Weight: 821.00 g/mol
• Exact Mass: 820.36
• IUPAC Name: 3-[4-[2-[4-[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]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione
• SMILES: CS(=O)(=O)N1CCc2cccc(Nc3nc(Nc4ccc(N5CCC(N6CCN(CCc7ccc(C8CCC(=O)NC8=O)cc7)CC6)CC5)c(F)c4)nc4[nH]ccc34)c21
• InChI: InChI=1S/C43H49FN10O4S/c1-59(57,58)54-22-15-30-3-2-4-36(39(30)54)47-41-34-13-18-45-40(34)49-43(50-41)46-31-9-11-37(35(44)27-31)53-20-16-32(17-21-53)52-25-23-51(24-26-52)19-14-28-5-7-29(8-6-28)33-10-12-38(55)48-42(33)56/h2-9,11,13,18,27,32-33H,10,12,14-17,19-26H2,1H3,(H,48,55,56)(H3,45,46,47,49,50)
• InChIKey: DSGSBDPVJAOKOK-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 158.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.00
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[4-[2-[4-[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]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione (CID 167026924) is 3-[4-[2-[4-[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]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[2-[4-[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]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione is CS(=O)(=O)N1CCc2cccc(Nc3nc(Nc4ccc(N5CCC(N6CCN(CCc7ccc(C8CCC(=O)NC8=O)cc7)CC6)CC5)c(F)c4)nc4[nH]ccc34)c21.

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

The InChIKey is DSGSBDPVJAOKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49FN10O4S/c1-59(57,58)54-22-15-30-3-2-4-36(39(30)54)47-41-34-13-18-45-40(34)49-43(50-41)46-31-9-11-37(35(44)27-31)53-20-16-32(17-21-53)52-25-23-51(24-26-52)19-14-28-5-7-29(8-6-28)33-10-12-38(55)48-42(33)56/h2-9,11,13,18,27,32-33H,10,12,14-17,19-26H2,1H3,(H,48,55,56)(H3,45,46,47,49,50).

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

3-[4-[2-[4-[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]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione has a molecular weight of 821.00 g/mol, XLogP of 5.26, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-[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]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 167026924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).