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

C49H60N11O6P — CID 167272865

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

3-[7-[2-[4-[1-[4-[[4-(2-dimethylphosphorylanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167272865) has the molecular formula C49H60N11O6P and a molecular weight of 930.06 g/mol. Its IUPAC name is 3-[7-[2-[4-[1-[4-[[4-(2-dimethylphosphorylanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[2-[4-[1-[4-[[4-(2-dimethylphosphorylanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167272865
• Molecular Formula: C49H60N11O6P
• Molecular Weight: 930.06 g/mol
• Exact Mass: 929.45
• IUPAC Name: 3-[7-[2-[4-[1-[4-[[4-(2-dimethylphosphorylanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCc1cc(Nc2ncc(-c3cnn(C)c3)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CCOc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
• InChI: InChI=1S/C49H60N11O6P/c1-6-32-26-39(53-49-50-29-36(33-28-51-56(2)30-33)46(55-49)52-38-11-7-8-13-44(38)67(4,5)64)43(65-3)27-41(32)59-18-16-34(17-19-59)58-22-20-57(21-23-58)24-25-66-42-12-9-10-35-37(42)31-60(48(35)63)40-14-15-45(61)54-47(40)62/h7-13,26-30,34,40H,6,14-25,31H2,1-5H3,(H,54,61,62)(H2,50,52,53,55)
• InChIKey: DEKFUKLJSIYJNU-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 179.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.06
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-[4-[1-[4-[[4-(2-dimethylphosphorylanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[2-[4-[1-[4-[[4-(2-dimethylphosphorylanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167272865) is 3-[7-[2-[4-[1-[4-[[4-(2-dimethylphosphorylanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[7-[2-[4-[1-[4-[[4-(2-dimethylphosphorylanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCc1cc(Nc2ncc(-c3cnn(C)c3)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CCOc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1.

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

The InChIKey is DEKFUKLJSIYJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H60N11O6P/c1-6-32-26-39(53-49-50-29-36(33-28-51-56(2)30-33)46(55-49)52-38-11-7-8-13-44(38)67(4,5)64)43(65-3)27-41(32)59-18-16-34(17-19-59)58-22-20-57(21-23-58)24-25-66-42-12-9-10-35-37(42)31-60(48(35)63)40-14-15-45(61)54-47(40)62/h7-13,26-30,34,40H,6,14-25,31H2,1-5H3,(H,54,61,62)(H2,50,52,53,55).

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

3-[7-[2-[4-[1-[4-[[4-(2-dimethylphosphorylanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 930.06 g/mol, XLogP of 5.61, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[2-[4-[1-[4-[[4-(2-dimethylphosphorylanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167272865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).