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

C42H49ClFN9O5S — CID 170674646

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

3-[4-[2-[4-[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-fluorophenyl]piperidine-2,6-dione (PubChem CID 170674646) has the molecular formula C42H49ClFN9O5S and a molecular weight of 846.43 g/mol. Its IUPAC name is 3-[4-[2-[4-[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-fluorophenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[2-[4-[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-fluorophenyl]piperidine-2,6-dione
• PubChem CID: 170674646
• Molecular Formula: C42H49ClFN9O5S
• Molecular Weight: 846.43 g/mol
• Exact Mass: 845.32
• IUPAC Name: 3-[4-[2-[4-[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-fluorophenyl]piperidine-2,6-dione
• SMILES: COc1cc(N2CCC(N3CCN(CCc4ccc(C5CCC(=O)NC5=O)cc4F)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc3c2N(S(C)(=O)=O)CC3)n1
• InChI: InChI=1S/C42H49ClFN9O5S/c1-58-37-25-31(8-10-35(37)47-42-45-26-33(43)40(49-42)46-36-5-3-4-28-13-19-53(39(28)36)59(2,56)57)51-17-14-30(15-18-51)52-22-20-50(21-23-52)16-12-27-6-7-29(24-34(27)44)32-9-11-38(54)48-41(32)55/h3-8,10,24-26,30,32H,9,11-23H2,1-2H3,(H,48,54,55)(H2,45,46,47,49)
• InChIKey: WSGDXZNVUDGALR-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 152.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.43
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[4-[2-[4-[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-fluorophenyl]piperidine-2,6-dione (CID 170674646) is 3-[4-[2-[4-[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-fluorophenyl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[2-[4-[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-fluorophenyl]piperidine-2,6-dione is COc1cc(N2CCC(N3CCN(CCc4ccc(C5CCC(=O)NC5=O)cc4F)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc3c2N(S(C)(=O)=O)CC3)n1.

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

The InChIKey is WSGDXZNVUDGALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49ClFN9O5S/c1-58-37-25-31(8-10-35(37)47-42-45-26-33(43)40(49-42)46-36-5-3-4-28-13-19-53(39(28)36)59(2,56)57)51-17-14-30(15-18-51)52-22-20-50(21-23-52)16-12-27-6-7-29(24-34(27)44)32-9-11-38(54)48-41(32)55/h3-8,10,24-26,30,32H,9,11-23H2,1-2H3,(H,48,54,55)(H2,45,46,47,49).

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

3-[4-[2-[4-[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-fluorophenyl]piperidine-2,6-dione has a molecular weight of 846.43 g/mol, XLogP of 5.44, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-fluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 170674646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).