5-[4-[2-[4-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

C48H54BrFN11O6P — CID 165124596

About 5-[4-[2-[4-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

5-[4-[2-[4-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (PubChem CID 165124596) has the molecular formula C48H54BrFN11O6P and a molecular weight of 1010.91 g/mol. Its IUPAC name is 5-[4-[2-[4-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[2-[4-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• PubChem CID: 165124596
• Molecular Formula: C48H54BrFN11O6P
• Molecular Weight: 1010.91 g/mol
• Exact Mass: 1009.32
• IUPAC Name: 5-[4-[2-[4-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• SMILES: COc1cc(N2CCN(CCC3CCN(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc(C)cc2P(C)(C)=O)n1
• InChI: InChI=1S/C48H54BrFN11O6P/c1-28-6-7-36(42(20-28)68(4,5)66)53-44-34(49)26-51-48(56-44)54-37-22-31(30-25-52-57(2)27-30)39(24-41(37)67-3)60-18-16-58(17-19-60)13-10-29-11-14-59(15-12-29)40-23-33-32(21-35(40)50)46(64)61(47(33)65)38-8-9-43(62)55-45(38)63/h6-7,20-27,29,38H,8-19H2,1-5H3,(H,55,62,63)(H2,51,53,54,56)
• InChIKey: QQNAQDOVHSAHPK-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 187.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.91
LogP ≤ 5	6.66
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-[2-[4-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The IUPAC name of 5-[4-[2-[4-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (CID 165124596) is 5-[4-[2-[4-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

What is the SMILES notation for 5-[4-[2-[4-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The canonical SMILES for 5-[4-[2-[4-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is COc1cc(N2CCN(CCC3CCN(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc(C)cc2P(C)(C)=O)n1.

What is the InChIKey of 5-[4-[2-[4-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The InChIKey is QQNAQDOVHSAHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54BrFN11O6P/c1-28-6-7-36(42(20-28)68(4,5)66)53-44-34(49)26-51-48(56-44)54-37-22-31(30-25-52-57(2)27-30)39(24-41(37)67-3)60-18-16-58(17-19-60)13-10-29-11-14-59(15-12-29)40-23-33-32(21-35(40)50)46(64)61(47(33)65)38-8-9-43(62)55-45(38)63/h6-7,20-27,29,38H,8-19H2,1-5H3,(H,55,62,63)(H2,51,53,54,56).

What are the key properties of 5-[4-[2-[4-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

5-[4-[2-[4-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione has a molecular weight of 1010.91 g/mol, XLogP of 6.66, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[4-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is sourced from PubChem (CID 165124596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).