3-[4-[4-[2-[4-[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-fluorophenyl]piperidine-2,6-dione

C46H55ClF2N10O4S — CID 167027152

About 3-[4-[4-[2-[4-[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-fluorophenyl]piperidine-2,6-dione

3-[4-[4-[2-[4-[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-fluorophenyl]piperidine-2,6-dione (PubChem CID 167027152) has the molecular formula C46H55ClF2N10O4S and a molecular weight of 917.53 g/mol. Its IUPAC name is 3-[4-[4-[2-[4-[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-fluorophenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[2-[4-[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-fluorophenyl]piperidine-2,6-dione
• PubChem CID: 167027152
• Molecular Formula: C46H55ClF2N10O4S
• Molecular Weight: 917.53 g/mol
• Exact Mass: 916.38
• IUPAC Name: 3-[4-[4-[2-[4-[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-fluorophenyl]piperidine-2,6-dione
• SMILES: CS(=O)(=O)N1CCc2cccc(Nc3nc(Nc4ccc(N5CCC(N6CCN(CCC7CCN(c8ccc(C9CCC(=O)NC9=O)c(F)c8)CC7)CC6)CC5)c(F)c4)ncc3Cl)c21
• InChI: InChI=1S/C46H55ClF2N10O4S/c1-64(62,63)59-22-14-31-3-2-4-40(43(31)59)52-44-37(47)29-50-46(54-44)51-32-5-9-41(39(49)27-32)58-20-15-33(16-21-58)57-25-23-55(24-26-57)17-11-30-12-18-56(19-13-30)34-6-7-35(38(48)28-34)36-8-10-42(60)53-45(36)61/h2-7,9,27-30,33,36H,8,10-26H2,1H3,(H,53,60,61)(H2,50,51,52,54)
• InChIKey: LMPIKRMLOIOKTH-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 146.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.53
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[4-[2-[4-[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-fluorophenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[2-[4-[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-fluorophenyl]piperidine-2,6-dione (CID 167027152) is 3-[4-[4-[2-[4-[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-fluorophenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[2-[4-[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-fluorophenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[2-[4-[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-fluorophenyl]piperidine-2,6-dione is CS(=O)(=O)N1CCc2cccc(Nc3nc(Nc4ccc(N5CCC(N6CCN(CCC7CCN(c8ccc(C9CCC(=O)NC9=O)c(F)c8)CC7)CC6)CC5)c(F)c4)ncc3Cl)c21.

What is the InChIKey of 3-[4-[4-[2-[4-[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-fluorophenyl]piperidine-2,6-dione?

The InChIKey is LMPIKRMLOIOKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55ClF2N10O4S/c1-64(62,63)59-22-14-31-3-2-4-40(43(31)59)52-44-37(47)29-50-46(54-44)51-32-5-9-41(39(49)27-32)58-20-15-33(16-21-58)57-25-23-55(24-26-57)17-11-30-12-18-56(19-13-30)34-6-7-35(38(48)28-34)36-8-10-42(60)53-45(36)61/h2-7,9,27-30,33,36H,8,10-26H2,1H3,(H,53,60,61)(H2,50,51,52,54).

What are the key properties of 3-[4-[4-[2-[4-[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-fluorophenyl]piperidine-2,6-dione?

3-[4-[4-[2-[4-[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-fluorophenyl]piperidine-2,6-dione has a molecular weight of 917.53 g/mol, XLogP of 6.63, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[2-[4-[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-fluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 167027152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).