2-[4-[[4-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]cyclohexyl]amino]quinazolin-7-yl]acetonitrile

C43H53N9O9 — CID 166733819

About 2-[4-[[4-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]cyclohexyl]amino]quinazolin-7-yl]acetonitrile

2-[4-[[4-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]cyclohexyl]amino]quinazolin-7-yl]acetonitrile (PubChem CID 166733819) has the molecular formula C43H53N9O9 and a molecular weight of 839.95 g/mol. Its IUPAC name is 2-[4-[[4-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]cyclohexyl]amino]quinazolin-7-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[[4-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]cyclohexyl]amino]quinazolin-7-yl]acetonitrile
• PubChem CID: 166733819
• Molecular Formula: C43H53N9O9
• Molecular Weight: 839.95 g/mol
• Exact Mass: 839.40
• IUPAC Name: 2-[4-[[4-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]cyclohexyl]amino]quinazolin-7-yl]acetonitrile
• SMILES: N#CCc1ccc2c(NC3CCC(N4CCN(C(=O)COCCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)ncnc2c1
• InChI: InChI=1S/C43H53N9O9/c44-13-12-29-4-9-32-35(26-29)46-28-47-40(32)48-30-5-7-31(8-6-30)50-15-17-51(18-16-50)38(54)27-61-25-24-60-23-22-59-21-20-58-19-14-45-34-3-1-2-33-39(34)43(57)52(42(33)56)36-10-11-37(53)49-41(36)55/h1-4,9,26,28,30-31,36,45H,5-8,10-12,14-25,27H2,(H,46,47,48)(H,49,53,55)
• InChIKey: PCQDAGSXFVNXRF-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 217.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.95
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]cyclohexyl]amino]quinazolin-7-yl]acetonitrile?

The IUPAC name of 2-[4-[[4-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]cyclohexyl]amino]quinazolin-7-yl]acetonitrile (CID 166733819) is 2-[4-[[4-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]cyclohexyl]amino]quinazolin-7-yl]acetonitrile.

What is the SMILES notation for 2-[4-[[4-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]cyclohexyl]amino]quinazolin-7-yl]acetonitrile?

The canonical SMILES for 2-[4-[[4-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]cyclohexyl]amino]quinazolin-7-yl]acetonitrile is N#CCc1ccc2c(NC3CCC(N4CCN(C(=O)COCCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)ncnc2c1.

What is the InChIKey of 2-[4-[[4-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]cyclohexyl]amino]quinazolin-7-yl]acetonitrile?

The InChIKey is PCQDAGSXFVNXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53N9O9/c44-13-12-29-4-9-32-35(26-29)46-28-47-40(32)48-30-5-7-31(8-6-30)50-15-17-51(18-16-50)38(54)27-61-25-24-60-23-22-59-21-20-58-19-14-45-34-3-1-2-33-39(34)43(57)52(42(33)56)36-10-11-37(53)49-41(36)55/h1-4,9,26,28,30-31,36,45H,5-8,10-12,14-25,27H2,(H,46,47,48)(H,49,53,55).

What are the key properties of 2-[4-[[4-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]cyclohexyl]amino]quinazolin-7-yl]acetonitrile?

2-[4-[[4-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]cyclohexyl]amino]quinazolin-7-yl]acetonitrile has a molecular weight of 839.95 g/mol, XLogP of 2.14, 20 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]cyclohexyl]amino]quinazolin-7-yl]acetonitrile is sourced from PubChem (CID 166733819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).