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

C47H50ClN8O6P — CID 167273612

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

3-[7-[[1-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2,3-dihydroindol-6-yl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167273612) has the molecular formula C47H50ClN8O6P and a molecular weight of 889.39 g/mol. Its IUPAC name is 3-[7-[[1-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2,3-dihydroindol-6-yl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[1-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2,3-dihydroindol-6-yl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167273612
• Molecular Formula: C47H50ClN8O6P
• Molecular Weight: 889.39 g/mol
• Exact Mass: 888.33
• IUPAC Name: 3-[7-[[1-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2,3-dihydroindol-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(N2CCc3ccc(Oc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc32)CC1
• InChI: InChI=1S/C47H50ClN8O6P/c1-5-28-23-36(51-47-49-26-34(48)44(53-47)50-35-10-6-7-12-42(35)63(3,4)60)41(61-2)25-38(28)54-20-18-30(19-21-54)55-22-17-29-13-14-31(24-39(29)55)62-40-11-8-9-32-33(40)27-56(46(32)59)37-15-16-43(57)52-45(37)58/h6-14,23-26,30,37H,5,15-22,27H2,1-4H3,(H,52,57,58)(H2,49,50,51,53)
• InChIKey: HVNWKIRUDHUQLE-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 158.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.39
LogP ≤ 5	8.02
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-[[1-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2,3-dihydroindol-6-yl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[1-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2,3-dihydroindol-6-yl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167273612) is 3-[7-[[1-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2,3-dihydroindol-6-yl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[7-[[1-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2,3-dihydroindol-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(N2CCc3ccc(Oc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc32)CC1.

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

The InChIKey is HVNWKIRUDHUQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50ClN8O6P/c1-5-28-23-36(51-47-49-26-34(48)44(53-47)50-35-10-6-7-12-42(35)63(3,4)60)41(61-2)25-38(28)54-20-18-30(19-21-54)55-22-17-29-13-14-31(24-39(29)55)62-40-11-8-9-32-33(40)27-56(46(32)59)37-15-16-43(57)52-45(37)58/h6-14,23-26,30,37H,5,15-22,27H2,1-4H3,(H,52,57,58)(H2,49,50,51,53).

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

3-[7-[[1-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2,3-dihydroindol-6-yl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 889.39 g/mol, XLogP of 8.02, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[1-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2,3-dihydroindol-6-yl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167273612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).