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

C47H54ClFN9O5P — CID 172541381

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

3-[7-[4-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]but-1-ynyl]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 172541381) has the molecular formula C47H54ClFN9O5P and a molecular weight of 910.43 g/mol. Its IUPAC name is 3-[7-[4-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]but-1-ynyl]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[4-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]but-1-ynyl]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 172541381
• Molecular Formula: C47H54ClFN9O5P
• Molecular Weight: 910.43 g/mol
• Exact Mass: 909.37
• IUPAC Name: 3-[7-[4-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]but-1-ynyl]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CCC#Cc3c(F)ccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
• InChI: InChI=1S/C47H54ClFN9O5P/c1-5-30-26-38(52-47-50-28-35(48)44(54-47)51-37-11-6-7-12-42(37)64(3,4)62)41(63-2)27-40(30)57-20-17-31(18-21-57)56-24-22-55(23-25-56)19-9-8-10-32-34-29-58(39-15-16-43(59)53-45(39)60)46(61)33(34)13-14-36(32)49/h6-7,11-14,26-28,31,39H,5,9,15-25,29H2,1-4H3,(H,53,59,60)(H2,50,51,52,54)
• InChIKey: IQCNGBNMONFGQX-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 152.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.43
LogP ≤ 5	6.36
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[7-[4-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]but-1-ynyl]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 172541381) is 3-[7-[4-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]but-1-ynyl]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[7-[4-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]but-1-ynyl]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CCC#Cc3c(F)ccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1.

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

The InChIKey is IQCNGBNMONFGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54ClFN9O5P/c1-5-30-26-38(52-47-50-28-35(48)44(54-47)51-37-11-6-7-12-42(37)64(3,4)62)41(63-2)27-40(30)57-20-17-31(18-21-57)56-24-22-55(23-25-56)19-9-8-10-32-34-29-58(39-15-16-43(59)53-45(39)60)46(61)33(34)13-14-36(32)49/h6-7,11-14,26-28,31,39H,5,9,15-25,29H2,1-4H3,(H,53,59,60)(H2,50,51,52,54).

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

3-[7-[4-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]but-1-ynyl]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 910.43 g/mol, XLogP of 6.36, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[4-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]but-1-ynyl]-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 172541381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).