3-[5-[5-[4-[4-[[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]butoxy]pentyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C51H71N9O5 — CID 177212194

About 3-[5-[5-[4-[4-[[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]butoxy]pentyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[5-[4-[4-[[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]butoxy]pentyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 177212194) has the molecular formula C51H71N9O5 and a molecular weight of 890.19 g/mol. Its IUPAC name is 3-[5-[5-[4-[4-[[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]butoxy]pentyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[5-[4-[4-[[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]butoxy]pentyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 177212194
• Molecular Formula: C51H71N9O5
• Molecular Weight: 890.19 g/mol
• Exact Mass: 889.56
• IUPAC Name: 3-[5-[5-[4-[4-[[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]butoxy]pentyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: CCC(CC)CNc1ncc2c(-c3ccc(CN4CCN(CCCCOCCCCCc5ccc6c(c5)n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)cc3)cn(C3CCC(O)CC3)c2n1
• InChI: InChI=1S/C51H71N9O5/c1-4-36(5-2)32-52-50-53-33-42-43(35-59(48(42)55-50)40-17-19-41(61)20-18-40)39-15-12-38(13-16-39)34-58-27-25-57(26-28-58)24-8-10-30-65-29-9-6-7-11-37-14-21-44-46(31-37)56(3)51(64)60(44)45-22-23-47(62)54-49(45)63/h12-16,21,31,33,35-36,40-41,45,61H,4-11,17-20,22-30,32,34H2,1-3H3,(H,52,53,55)(H,54,62,63)
• InChIKey: PPVRKXDOAREFPY-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 151.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.19
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[5-[4-[4-[[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]butoxy]pentyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[5-[4-[4-[[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]butoxy]pentyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 177212194) is 3-[5-[5-[4-[4-[[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]butoxy]pentyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[5-[5-[4-[4-[[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]butoxy]pentyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CCC(CC)CNc1ncc2c(-c3ccc(CN4CCN(CCCCOCCCCCc5ccc6c(c5)n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)cc3)cn(C3CCC(O)CC3)c2n1.

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

The InChIKey is PPVRKXDOAREFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H71N9O5/c1-4-36(5-2)32-52-50-53-33-42-43(35-59(48(42)55-50)40-17-19-41(61)20-18-40)39-15-12-38(13-16-39)34-58-27-25-57(26-28-58)24-8-10-30-65-29-9-6-7-11-37-14-21-44-46(31-37)56(3)51(64)60(44)45-22-23-47(62)54-49(45)63/h12-16,21,31,33,35-36,40-41,45,61H,4-11,17-20,22-30,32,34H2,1-3H3,(H,52,53,55)(H,54,62,63).

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

3-[5-[5-[4-[4-[[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]butoxy]pentyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 890.19 g/mol, XLogP of 7.38, 21 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[5-[4-[4-[[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]butoxy]pentyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 177212194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).