2-chloro-4-[3-[2-[2-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-6-oxopyrimidin-4-yl]piperazin-1-yl]cyclobutyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile

C41H43ClN8O5 — CID 155218630

About 2-chloro-4-[3-[2-[2-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-6-oxopyrimidin-4-yl]piperazin-1-yl]cyclobutyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile

2-chloro-4-[3-[2-[2-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-6-oxopyrimidin-4-yl]piperazin-1-yl]cyclobutyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile (PubChem CID 155218630) has the molecular formula C41H43ClN8O5 and a molecular weight of 763.30 g/mol. Its IUPAC name is 2-chloro-4-[3-[2-[2-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-6-oxopyrimidin-4-yl]piperazin-1-yl]cyclobutyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[3-[2-[2-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-6-oxopyrimidin-4-yl]piperazin-1-yl]cyclobutyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
• PubChem CID: 155218630
• Molecular Formula: C41H43ClN8O5
• Molecular Weight: 763.30 g/mol
• Exact Mass: 762.30
• IUPAC Name: 2-chloro-4-[3-[2-[2-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-6-oxopyrimidin-4-yl]piperazin-1-yl]cyclobutyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
• SMILES: CC1(C)C(Oc2ccc(C#N)c(Cl)c2)C(C)(C)C1N1Cc2nc(C#CC3CC(N4CCN(c5cc(=O)n(C6CCC(=O)NC6=O)cn5)CC4)C3)ccc2C1=O
• InChI: InChI=1S/C41H43ClN8O5/c1-40(2)38(41(3,4)39(40)55-28-9-6-25(21-43)30(42)19-28)49-22-31-29(37(49)54)10-8-26(45-31)7-5-24-17-27(18-24)47-13-15-48(16-14-47)33-20-35(52)50(23-44-33)32-11-12-34(51)46-36(32)53/h6,8-10,19-20,23-24,27,32,38-39H,11-18,22H2,1-4H3,(H,46,51,53)
• InChIKey: DFVNTRIKAJXELO-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 153.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.30
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[2-[2-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-6-oxopyrimidin-4-yl]piperazin-1-yl]cyclobutyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?

The IUPAC name of 2-chloro-4-[3-[2-[2-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-6-oxopyrimidin-4-yl]piperazin-1-yl]cyclobutyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile (CID 155218630) is 2-chloro-4-[3-[2-[2-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-6-oxopyrimidin-4-yl]piperazin-1-yl]cyclobutyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile.

What is the SMILES notation for 2-chloro-4-[3-[2-[2-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-6-oxopyrimidin-4-yl]piperazin-1-yl]cyclobutyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?

The canonical SMILES for 2-chloro-4-[3-[2-[2-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-6-oxopyrimidin-4-yl]piperazin-1-yl]cyclobutyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile is CC1(C)C(Oc2ccc(C#N)c(Cl)c2)C(C)(C)C1N1Cc2nc(C#CC3CC(N4CCN(c5cc(=O)n(C6CCC(=O)NC6=O)cn5)CC4)C3)ccc2C1=O.

What is the InChIKey of 2-chloro-4-[3-[2-[2-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-6-oxopyrimidin-4-yl]piperazin-1-yl]cyclobutyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?

The InChIKey is DFVNTRIKAJXELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43ClN8O5/c1-40(2)38(41(3,4)39(40)55-28-9-6-25(21-43)30(42)19-28)49-22-31-29(37(49)54)10-8-26(45-31)7-5-24-17-27(18-24)47-13-15-48(16-14-47)33-20-35(52)50(23-44-33)32-11-12-34(51)46-36(32)53/h6,8-10,19-20,23-24,27,32,38-39H,11-18,22H2,1-4H3,(H,46,51,53).

What are the key properties of 2-chloro-4-[3-[2-[2-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-6-oxopyrimidin-4-yl]piperazin-1-yl]cyclobutyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?

2-chloro-4-[3-[2-[2-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-6-oxopyrimidin-4-yl]piperazin-1-yl]cyclobutyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile has a molecular weight of 763.30 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[3-[2-[2-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-6-oxopyrimidin-4-yl]piperazin-1-yl]cyclobutyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile is sourced from PubChem (CID 155218630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).