3-[5-[3-[2-[2-[2-[2-[4-[1-[4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C52H73N9O8 — CID 166023848

About 3-[5-[3-[2-[2-[2-[2-[4-[1-[4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[3-[2-[2-[2-[2-[4-[1-[4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 166023848) has the molecular formula C52H73N9O8 and a molecular weight of 952.21 g/mol. Its IUPAC name is 3-[5-[3-[2-[2-[2-[2-[4-[1-[4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[3-[2-[2-[2-[2-[4-[1-[4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 166023848
• Molecular Formula: C52H73N9O8
• Molecular Weight: 952.21 g/mol
• Exact Mass: 951.56
• IUPAC Name: 3-[5-[3-[2-[2-[2-[2-[4-[1-[4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: CCCCNc1ncc2c(-c3ccc(C(C)N4CCN(CCOCCOCCOCCOCCCc5ccc6c(c5)n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)cc3)cn(C3CCC(O)CC3)c2n1
• InChI: InChI=1S/C52H73N9O8/c1-4-5-20-53-51-54-35-43-44(36-60(49(43)56-51)41-13-15-42(62)16-14-41)40-11-9-39(10-12-40)37(2)59-23-21-58(22-24-59)25-27-67-29-31-69-33-32-68-30-28-66-26-6-7-38-8-17-45-47(34-38)57(3)52(65)61(45)46-18-19-48(63)55-50(46)64/h8-12,17,34-37,41-42,46,62H,4-7,13-16,18-33H2,1-3H3,(H,53,54,56)(H,55,63,64)
• InChIKey: CZHVVJPVNOEQOO-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 179.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.21
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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 3-[5-[3-[2-[2-[2-[2-[4-[1-[4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[3-[2-[2-[2-[2-[4-[1-[4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 166023848) is 3-[5-[3-[2-[2-[2-[2-[4-[1-[4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[3-[2-[2-[2-[2-[4-[1-[4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[3-[2-[2-[2-[2-[4-[1-[4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CCCCNc1ncc2c(-c3ccc(C(C)N4CCN(CCOCCOCCOCCOCCCc5ccc6c(c5)n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)cc3)cn(C3CCC(O)CC3)c2n1.

What is the InChIKey of 3-[5-[3-[2-[2-[2-[2-[4-[1-[4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is CZHVVJPVNOEQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H73N9O8/c1-4-5-20-53-51-54-35-43-44(36-60(49(43)56-51)41-13-15-42(62)16-14-41)40-11-9-39(10-12-40)37(2)59-23-21-58(22-24-59)25-27-67-29-31-69-33-32-68-30-28-66-26-6-7-38-8-17-45-47(34-38)57(3)52(65)61(45)46-18-19-48(63)55-50(46)64/h8-12,17,34-37,41-42,46,62H,4-7,13-16,18-33H2,1-3H3,(H,53,54,56)(H,55,63,64).

What are the key properties of 3-[5-[3-[2-[2-[2-[2-[4-[1-[4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[3-[2-[2-[2-[2-[4-[1-[4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 952.21 g/mol, XLogP of 5.80, 25 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[2-[2-[2-[2-[4-[1-[4-[2-(butylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 166023848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).