5-[9-[[1-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

C57H62BrFN11O6P — CID 166095606

About 5-[9-[[1-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

5-[9-[[1-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (PubChem CID 166095606) has the molecular formula C57H62BrFN11O6P and a molecular weight of 1127.07 g/mol. Its IUPAC name is 5-[9-[[1-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[9-[[1-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• PubChem CID: 166095606
• Molecular Formula: C57H62BrFN11O6P
• Molecular Weight: 1127.07 g/mol
• Exact Mass: 1125.38
• IUPAC Name: 5-[9-[[1-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
• SMILES: COc1cc(N2CCC(CN3CCC4(CCCN(c5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc(-c3ccccc3)cc2P(C)(C)=O)n1
• InChI: InChI=1S/C57H62BrFN11O6P/c1-66-33-38(30-61-66)39-27-45(63-56-60-31-42(58)52(65-56)62-44-12-11-37(25-50(44)77(3,4)75)36-9-6-5-7-10-36)49(76-2)29-47(39)68-21-15-35(16-22-68)32-67-23-18-57(19-24-67)17-8-20-69(34-57)48-28-41-40(26-43(48)59)54(73)70(55(41)74)46-13-14-51(71)64-53(46)72/h5-7,9-12,25-31,33,35,46H,8,13-24,32,34H2,1-4H3,(H,64,71,72)(H2,60,62,63,65)
• InChIKey: JPVATADJXFVTQT-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 187.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.07
LogP ≤ 5	9.19
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-[9-[[1-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The IUPAC name of 5-[9-[[1-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (CID 166095606) is 5-[9-[[1-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

What is the SMILES notation for 5-[9-[[1-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The canonical SMILES for 5-[9-[[1-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is COc1cc(N2CCC(CN3CCC4(CCCN(c5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc(-c3ccccc3)cc2P(C)(C)=O)n1.

What is the InChIKey of 5-[9-[[1-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

The InChIKey is JPVATADJXFVTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H62BrFN11O6P/c1-66-33-38(30-61-66)39-27-45(63-56-60-31-42(58)52(65-56)62-44-12-11-37(25-50(44)77(3,4)75)36-9-6-5-7-10-36)49(76-2)29-47(39)68-21-15-35(16-22-68)32-67-23-18-57(19-24-67)17-8-20-69(34-57)48-28-41-40(26-43(48)59)54(73)70(55(41)74)46-13-14-51(71)64-53(46)72/h5-7,9-12,25-31,33,35,46H,8,13-24,32,34H2,1-4H3,(H,64,71,72)(H2,60,62,63,65).

What are the key properties of 5-[9-[[1-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?

5-[9-[[1-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione has a molecular weight of 1127.07 g/mol, XLogP of 9.19, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9-[[1-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]-2,9-diazaspiro[5.5]undecan-2-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is sourced from PubChem (CID 166095606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).