3-[7-[[2-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C45H52ClN8O6P — CID 172541385

About 3-[7-[[2-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[2-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 172541385) has the molecular formula C45H52ClN8O6P and a molecular weight of 867.39 g/mol. Its IUPAC name is 3-[7-[[2-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[2-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 172541385
• Molecular Formula: C45H52ClN8O6P
• Molecular Weight: 867.39 g/mol
• Exact Mass: 866.34
• IUPAC Name: 3-[7-[[2-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CC3(CC(Oc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)C3)C2)CC1
• InChI: InChI=1S/C45H52ClN8O6P/c1-5-27-19-34(49-44-47-23-32(46)41(51-44)48-33-10-6-7-12-39(33)61(3,4)58)38(59-2)20-36(27)52-17-15-28(16-18-52)53-25-45(26-53)21-29(22-45)60-37-11-8-9-30-31(37)24-54(43(30)57)35-13-14-40(55)50-42(35)56/h6-12,19-20,23,28-29,35H,5,13-18,21-22,24-26H2,1-4H3,(H,50,55,56)(H2,47,48,49,51)
• InChIKey: AAOPAFVBAKXKEU-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 158.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.39
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[2-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[2-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 172541385) is 3-[7-[[2-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[2-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[2-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CC3(CC(Oc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)C3)C2)CC1.

What is the InChIKey of 3-[7-[[2-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is AAOPAFVBAKXKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52ClN8O6P/c1-5-27-19-34(49-44-47-23-32(46)41(51-44)48-33-10-6-7-12-39(33)61(3,4)58)38(59-2)20-36(27)52-17-15-28(16-18-52)53-25-45(26-53)21-29(22-45)60-37-11-8-9-30-31(37)24-54(43(30)57)35-13-14-40(55)50-42(35)56/h6-12,19-20,23,28-29,35H,5,13-18,21-22,24-26H2,1-4H3,(H,50,55,56)(H2,47,48,49,51).

What are the key properties of 3-[7-[[2-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[[2-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 867.39 g/mol, XLogP of 6.71, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[2-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 172541385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).