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

C48H58FN11O4S — CID 167026927

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

3-[4-[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]piperidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 167026927) has the molecular formula C48H58FN11O4S and a molecular weight of 904.13 g/mol. Its IUPAC name is 3-[4-[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]piperidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[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]piperidin-1-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 167026927
• Molecular Formula: C48H58FN11O4S
• Molecular Weight: 904.13 g/mol
• Exact Mass: 903.44
• IUPAC Name: 3-[4-[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]piperidin-1-yl]phenyl]piperidine-2,6-dione
• SMILES: CS(=O)(=O)N1CCc2cccc(Nc3nc(Nc4ccc(N5CCC(N6CCN(CCC7CCN(c8ccc(C9CCC(=O)NC9=O)cc8)CC7)CC6)CC5)c(F)c4)nc4[nH]ccc34)c21
• InChI: InChI=1S/C48H58FN11O4S/c1-65(63,64)60-26-17-34-3-2-4-41(44(34)60)52-46-39-13-20-50-45(39)54-48(55-46)51-35-7-11-42(40(49)31-35)59-24-18-37(19-25-59)58-29-27-56(28-30-58)21-14-32-15-22-57(23-16-32)36-8-5-33(6-9-36)38-10-12-43(61)53-47(38)62/h2-9,11,13,20,31-32,37-38H,10,12,14-19,21-30H2,1H3,(H,53,61,62)(H3,50,51,52,54,55)
• InChIKey: RECXJVQEIAVTTL-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 162.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.13
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[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]piperidin-1-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[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]piperidin-1-yl]phenyl]piperidine-2,6-dione (CID 167026927) is 3-[4-[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]piperidin-1-yl]phenyl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[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]piperidin-1-yl]phenyl]piperidine-2,6-dione is CS(=O)(=O)N1CCc2cccc(Nc3nc(Nc4ccc(N5CCC(N6CCN(CCC7CCN(c8ccc(C9CCC(=O)NC9=O)cc8)CC7)CC6)CC5)c(F)c4)nc4[nH]ccc34)c21.

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

The InChIKey is RECXJVQEIAVTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58FN11O4S/c1-65(63,64)60-26-17-34-3-2-4-41(44(34)60)52-46-39-13-20-50-45(39)54-48(55-46)51-35-7-11-42(40(49)31-35)59-24-18-37(19-25-59)58-29-27-56(28-30-58)21-14-32-15-22-57(23-16-32)36-8-5-33(6-9-36)38-10-12-43(61)53-47(38)62/h2-9,11,13,20,31-32,37-38H,10,12,14-19,21-30H2,1H3,(H,53,61,62)(H3,50,51,52,54,55).

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

3-[4-[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]piperidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 904.13 g/mol, XLogP of 6.32, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[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]piperidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 167026927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).