3-[5-[[4-[3-[4-[[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)-5-methyl-6H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]piperidin-1-yl]methyl]-3,7a-dimethyl-2-oxo-7H-benzimidazol-1-yl]piperidine-2,6-dione

C53H78N10O5 — CID 177212299

About 3-[5-[[4-[3-[4-[[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)-5-methyl-6H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]piperidin-1-yl]methyl]-3,7a-dimethyl-2-oxo-7H-benzimidazol-1-yl]piperidine-2,6-dione

3-[5-[[4-[3-[4-[[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)-5-methyl-6H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]piperidin-1-yl]methyl]-3,7a-dimethyl-2-oxo-7H-benzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 177212299) has the molecular formula C53H78N10O5 and a molecular weight of 935.27 g/mol. Its IUPAC name is 3-[5-[[4-[3-[4-[[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)-5-methyl-6H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]piperidin-1-yl]methyl]-3,7a-dimethyl-2-oxo-7H-benzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[[4-[3-[4-[[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)-5-methyl-6H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]piperidin-1-yl]methyl]-3,7a-dimethyl-2-oxo-7H-benzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 177212299
• Molecular Formula: C53H78N10O5
• Molecular Weight: 935.27 g/mol
• Exact Mass: 934.62
• IUPAC Name: 3-[5-[[4-[3-[4-[[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)-5-methyl-6H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]piperidin-1-yl]methyl]-3,7a-dimethyl-2-oxo-7H-benzimidazol-1-yl]piperidine-2,6-dione
• SMILES: CCC(CC)CNc1ncc2c(n1)N(C1CCC(O)CC1)CC2(C)c1ccc(CN2CCN(CCCOC3CCN(CC4=CCC5(C)C(=C4)N(C)C(=O)N5C4CCC(=O)NC4=O)CC3)CC2)cc1
• InChI: InChI=1S/C53H78N10O5/c1-6-37(7-2)32-54-50-55-33-44-48(57-50)62(41-13-15-42(64)16-14-41)36-52(44,3)40-11-9-38(10-12-40)34-61-28-26-59(27-29-61)23-8-30-68-43-20-24-60(25-21-43)35-39-19-22-53(4)46(31-39)58(5)51(67)63(53)45-17-18-47(65)56-49(45)66/h9-12,19,31,33,37,41-43,45,64H,6-8,13-18,20-30,32,34-36H2,1-5H3,(H,54,55,57)(H,56,65,66)
• InChIKey: YYXSAHNWDWWOAJ-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 149.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.27
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[[4-[3-[4-[[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)-5-methyl-6H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]piperidin-1-yl]methyl]-3,7a-dimethyl-2-oxo-7H-benzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[[4-[3-[4-[[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)-5-methyl-6H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]piperidin-1-yl]methyl]-3,7a-dimethyl-2-oxo-7H-benzimidazol-1-yl]piperidine-2,6-dione (CID 177212299) is 3-[5-[[4-[3-[4-[[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)-5-methyl-6H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]piperidin-1-yl]methyl]-3,7a-dimethyl-2-oxo-7H-benzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[[4-[3-[4-[[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)-5-methyl-6H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]piperidin-1-yl]methyl]-3,7a-dimethyl-2-oxo-7H-benzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[[4-[3-[4-[[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)-5-methyl-6H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]piperidin-1-yl]methyl]-3,7a-dimethyl-2-oxo-7H-benzimidazol-1-yl]piperidine-2,6-dione is CCC(CC)CNc1ncc2c(n1)N(C1CCC(O)CC1)CC2(C)c1ccc(CN2CCN(CCCOC3CCN(CC4=CCC5(C)C(=C4)N(C)C(=O)N5C4CCC(=O)NC4=O)CC3)CC2)cc1.

What is the InChIKey of 3-[5-[[4-[3-[4-[[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)-5-methyl-6H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]piperidin-1-yl]methyl]-3,7a-dimethyl-2-oxo-7H-benzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is YYXSAHNWDWWOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H78N10O5/c1-6-37(7-2)32-54-50-55-33-44-48(57-50)62(41-13-15-42(64)16-14-41)36-52(44,3)40-11-9-38(10-12-40)34-61-28-26-59(27-29-61)23-8-30-68-43-20-24-60(25-21-43)35-39-19-22-53(4)46(31-39)58(5)51(67)63(53)45-17-18-47(65)56-49(45)66/h9-12,19,31,33,37,41-43,45,64H,6-8,13-18,20-30,32,34-36H2,1-5H3,(H,54,55,57)(H,56,65,66).

What are the key properties of 3-[5-[[4-[3-[4-[[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)-5-methyl-6H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]piperidin-1-yl]methyl]-3,7a-dimethyl-2-oxo-7H-benzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[[4-[3-[4-[[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)-5-methyl-6H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]piperidin-1-yl]methyl]-3,7a-dimethyl-2-oxo-7H-benzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 935.27 g/mol, XLogP of 5.89, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[4-[3-[4-[[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)-5-methyl-6H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]piperidin-1-yl]methyl]-3,7a-dimethyl-2-oxo-7H-benzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 177212299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).