5-[4-[[1-[4-[[5-bromo-4-(4-cyclopropyl-2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C49H54BrFN11O6P — CID 166095695

About 5-[4-[[1-[4-[[5-bromo-4-(4-cyclopropyl-2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[[1-[4-[[5-bromo-4-(4-cyclopropyl-2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 166095695) has the molecular formula C49H54BrFN11O6P and a molecular weight of 1022.92 g/mol. Its IUPAC name is 5-[4-[[1-[4-[[5-bromo-4-(4-cyclopropyl-2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[[1-[4-[[5-bromo-4-(4-cyclopropyl-2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 166095695
• Molecular Formula: C49H54BrFN11O6P
• Molecular Weight: 1022.92 g/mol
• Exact Mass: 1021.32
• IUPAC Name: 5-[4-[[1-[4-[[5-bromo-4-(4-cyclopropyl-2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: COc1cc(N2CCC(F)(CN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc(C3CC3)cc2P(C)(C)=O)n1
• InChI: InChI=1S/C49H54BrFN11O6P/c1-58-27-31(25-53-58)34-23-38(55-48-52-26-36(50)44(57-48)54-37-10-7-30(29-5-6-29)21-42(37)69(3,4)67)41(68-2)24-40(34)61-15-13-49(51,14-16-61)28-59-17-19-60(20-18-59)32-8-9-33-35(22-32)47(66)62(46(33)65)39-11-12-43(63)56-45(39)64/h7-10,21-27,29,39H,5-6,11-20,28H2,1-4H3,(H,56,63,64)(H2,52,54,55,57)
• InChIKey: OUVPBUHZCWORPC-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 187.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.92
LogP ≤ 5	6.79
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 5-[4-[[1-[4-[[5-bromo-4-(4-cyclopropyl-2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[[1-[4-[[5-bromo-4-(4-cyclopropyl-2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 166095695) is 5-[4-[[1-[4-[[5-bromo-4-(4-cyclopropyl-2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[[1-[4-[[5-bromo-4-(4-cyclopropyl-2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[4-[[1-[4-[[5-bromo-4-(4-cyclopropyl-2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is COc1cc(N2CCC(F)(CN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc(C3CC3)cc2P(C)(C)=O)n1.

What is the InChIKey of 5-[4-[[1-[4-[[5-bromo-4-(4-cyclopropyl-2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is OUVPBUHZCWORPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54BrFN11O6P/c1-58-27-31(25-53-58)34-23-38(55-48-52-26-36(50)44(57-48)54-37-10-7-30(29-5-6-29)21-42(37)69(3,4)67)41(68-2)24-40(34)61-15-13-49(51,14-16-61)28-59-17-19-60(20-18-59)32-8-9-33-35(22-32)47(66)62(46(33)65)39-11-12-43(63)56-45(39)64/h7-10,21-27,29,39H,5-6,11-20,28H2,1-4H3,(H,56,63,64)(H2,52,54,55,57).

What are the key properties of 5-[4-[[1-[4-[[5-bromo-4-(4-cyclopropyl-2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[4-[[1-[4-[[5-bromo-4-(4-cyclopropyl-2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 1022.92 g/mol, XLogP of 6.79, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[1-[4-[[5-bromo-4-(4-cyclopropyl-2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]-4-fluoropiperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 166095695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).