2-[[5-chloro-2-[4-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;formic acid

C46H55ClN10O11 — CID 138732577

About 2-[[5-chloro-2-[4-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;formic acid

2-[[5-chloro-2-[4-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;formic acid (PubChem CID 138732577) has the molecular formula C46H55ClN10O11 and a molecular weight of 959.46 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;formic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[4-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;formic acid
• PubChem CID: 138732577
• Molecular Formula: C46H55ClN10O11
• Molecular Weight: 959.46 g/mol
• Exact Mass: 958.37
• IUPAC Name: 2-[[5-chloro-2-[4-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;formic acid
• SMILES: CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCOCCOCCOCCOCC(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)ncc1Cl.O=CO
• InChI: InChI=1S/C45H53ClN10O9.CH2O2/c1-47-42(59)33-5-2-3-7-36(33)51-41-35(46)27-48-45(53-41)49-30-9-11-31(12-10-30)55-17-15-54(16-18-55)19-20-62-21-22-63-23-24-64-25-26-65-29-40(58)50-37-8-4-6-32-34(37)28-56(44(32)61)38-13-14-39(57)52-43(38)60;2-1-3/h2-12,27,38H,13-26,28-29H2,1H3,(H,47,59)(H,50,58)(H,52,57,60)(H2,48,49,51,53);1H,(H,2,3)
• InChIKey: UCHOCIZDRFMRQZ-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 255.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.46
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;formic acid?

The IUPAC name of 2-[[5-chloro-2-[4-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;formic acid (CID 138732577) is 2-[[5-chloro-2-[4-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;formic acid.

What is the SMILES notation for 2-[[5-chloro-2-[4-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;formic acid?

The canonical SMILES for 2-[[5-chloro-2-[4-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;formic acid is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCOCCOCCOCCOCC(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)ncc1Cl.O=CO.

What is the InChIKey of 2-[[5-chloro-2-[4-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;formic acid?

The InChIKey is UCHOCIZDRFMRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53ClN10O9.CH2O2/c1-47-42(59)33-5-2-3-7-36(33)51-41-35(46)27-48-45(53-41)49-30-9-11-31(12-10-30)55-17-15-54(16-18-55)19-20-62-21-22-63-23-24-64-25-26-65-29-40(58)50-37-8-4-6-32-34(37)28-56(44(32)61)38-13-14-39(57)52-43(38)60;2-1-3/h2-12,27,38H,13-26,28-29H2,1H3,(H,47,59)(H,50,58)(H,52,57,60)(H2,48,49,51,53);1H,(H,2,3).

What are the key properties of 2-[[5-chloro-2-[4-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;formic acid?

2-[[5-chloro-2-[4-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;formic acid has a molecular weight of 959.46 g/mol, XLogP of 3.27, 22 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[4-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;formic acid is sourced from PubChem (CID 138732577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).