3-chloro-5-[2-[4-[[2-[4-[1-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]azetidin-3-yl]piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-ethoxybenzonitrile

C49H57ClN10O5 — CID 163378360

About 3-chloro-5-[2-[4-[[2-[4-[1-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]azetidin-3-yl]piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-ethoxybenzonitrile

3-chloro-5-[2-[4-[[2-[4-[1-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]azetidin-3-yl]piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-ethoxybenzonitrile (PubChem CID 163378360) has the molecular formula C49H57ClN10O5 and a molecular weight of 901.51 g/mol. Its IUPAC name is 3-chloro-5-[2-[4-[[2-[4-[1-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]azetidin-3-yl]piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-ethoxybenzonitrile.

Molecular Properties

• Compound Name: 3-chloro-5-[2-[4-[[2-[4-[1-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]azetidin-3-yl]piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-ethoxybenzonitrile
• PubChem CID: 163378360
• Molecular Formula: C49H57ClN10O5
• Molecular Weight: 901.51 g/mol
• Exact Mass: 900.42
• IUPAC Name: 3-chloro-5-[2-[4-[[2-[4-[1-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]azetidin-3-yl]piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-ethoxybenzonitrile
• SMILES: CCOc1c(Cl)cc(C(C)(C)c2ccc(OCc3ccnc(N4CCN(C5CCN(C6CN(Cc7cccc8c7n(C)c(=O)n8C7CCC(=O)NC7=O)C6)CC5)CC4)n3)cc2)cc1C#N
• InChI: InChI=1S/C49H57ClN10O5/c1-5-64-45-33(27-51)25-35(26-40(45)50)49(2,3)34-9-11-39(12-10-34)65-31-36-15-18-52-47(53-36)59-23-21-58(22-24-59)37-16-19-57(20-17-37)38-29-56(30-38)28-32-7-6-8-41-44(32)55(4)48(63)60(41)42-13-14-43(61)54-46(42)62/h6-12,15,18,25-26,37-38,42H,5,13-14,16-17,19-24,28-31H2,1-4H3,(H,54,61,62)
• InChIKey: IAHNPPBEYYFQMG-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 154.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.51
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-[4-[[2-[4-[1-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]azetidin-3-yl]piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-ethoxybenzonitrile?

The IUPAC name of 3-chloro-5-[2-[4-[[2-[4-[1-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]azetidin-3-yl]piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-ethoxybenzonitrile (CID 163378360) is 3-chloro-5-[2-[4-[[2-[4-[1-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]azetidin-3-yl]piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-ethoxybenzonitrile.

What is the SMILES notation for 3-chloro-5-[2-[4-[[2-[4-[1-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]azetidin-3-yl]piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-ethoxybenzonitrile?

The canonical SMILES for 3-chloro-5-[2-[4-[[2-[4-[1-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]azetidin-3-yl]piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-ethoxybenzonitrile is CCOc1c(Cl)cc(C(C)(C)c2ccc(OCc3ccnc(N4CCN(C5CCN(C6CN(Cc7cccc8c7n(C)c(=O)n8C7CCC(=O)NC7=O)C6)CC5)CC4)n3)cc2)cc1C#N.

What is the InChIKey of 3-chloro-5-[2-[4-[[2-[4-[1-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]azetidin-3-yl]piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-ethoxybenzonitrile?

The InChIKey is IAHNPPBEYYFQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57ClN10O5/c1-5-64-45-33(27-51)25-35(26-40(45)50)49(2,3)34-9-11-39(12-10-34)65-31-36-15-18-52-47(53-36)59-23-21-58(22-24-59)37-16-19-57(20-17-37)38-29-56(30-38)28-32-7-6-8-41-44(32)55(4)48(63)60(41)42-13-14-43(61)54-46(42)62/h6-12,15,18,25-26,37-38,42H,5,13-14,16-17,19-24,28-31H2,1-4H3,(H,54,61,62).

What are the key properties of 3-chloro-5-[2-[4-[[2-[4-[1-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]azetidin-3-yl]piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-ethoxybenzonitrile?

3-chloro-5-[2-[4-[[2-[4-[1-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]azetidin-3-yl]piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-ethoxybenzonitrile has a molecular weight of 901.51 g/mol, XLogP of 5.41, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[2-[4-[[2-[4-[1-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]azetidin-3-yl]piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-ethoxybenzonitrile is sourced from PubChem (CID 163378360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).