3-[7-[2-[7-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C47H57ClN9O6P — CID 167274194

About 3-[7-[2-[7-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[2-[7-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167274194) has the molecular formula C47H57ClN9O6P and a molecular weight of 910.46 g/mol. Its IUPAC name is 3-[7-[2-[7-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[2-[7-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167274194
• Molecular Formula: C47H57ClN9O6P
• Molecular Weight: 910.46 g/mol
• Exact Mass: 909.39
• IUPAC Name: 3-[7-[2-[7-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CCOc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)C3(CC3)C2)CC1
• InChI: InChI=1S/C47H57ClN9O6P/c1-5-30-25-36(51-46-49-27-34(48)43(53-46)50-35-10-6-7-12-41(35)64(3,4)61)40(62-2)26-38(30)54-19-15-31(16-20-54)55-21-22-56(47(29-55)17-18-47)23-24-63-39-11-8-9-32-33(39)28-57(45(32)60)37-13-14-42(58)52-44(37)59/h6-12,25-27,31,37H,5,13-24,28-29H2,1-4H3,(H,52,58,59)(H2,49,50,51,53)
• InChIKey: VAULKPCMFJTIMF-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 161.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.46
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[7-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[2-[7-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167274194) is 3-[7-[2-[7-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[2-[7-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[2-[7-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CCOc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)C3(CC3)C2)CC1.

What is the InChIKey of 3-[7-[2-[7-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is VAULKPCMFJTIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H57ClN9O6P/c1-5-30-25-36(51-46-49-27-34(48)43(53-46)50-35-10-6-7-12-41(35)64(3,4)61)40(62-2)26-38(30)54-19-15-31(16-20-54)55-21-22-56(47(29-55)17-18-47)23-24-63-39-11-8-9-32-33(39)28-57(45(32)60)37-13-14-42(58)52-44(37)59/h6-12,25-27,31,37H,5,13-24,28-29H2,1-4H3,(H,52,58,59)(H2,49,50,51,53).

What are the key properties of 3-[7-[2-[7-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[2-[7-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 910.46 g/mol, XLogP of 6.40, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[2-[7-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167274194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).