5-[4-[[4-[1-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C58H65ClN11O6P — CID 166095585

About 5-[4-[[4-[1-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[[4-[1-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 166095585) has the molecular formula C58H65ClN11O6P and a molecular weight of 1078.66 g/mol. Its IUPAC name is 5-[4-[[4-[1-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[[4-[1-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 166095585
• Molecular Formula: C58H65ClN11O6P
• Molecular Weight: 1078.66 g/mol
• Exact Mass: 1077.45
• IUPAC Name: 5-[4-[[4-[1-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: COc1cc(N2CCC(C3CCN(CC4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Cl)c(Nc2ccc(-c3ccccc3)cc2P(C)(C)=O)n1
• InChI: InChI=1S/C58H65ClN11O6P/c1-66-35-41(32-61-66)44-30-48(63-58-60-33-46(59)54(65-58)62-47-13-10-40(28-52(47)77(3,4)75)37-8-6-5-7-9-37)51(76-2)31-50(44)69-26-20-39(21-27-69)38-18-22-67(23-19-38)34-36-16-24-68(25-17-36)42-11-12-43-45(29-42)57(74)70(56(43)73)49-14-15-53(71)64-55(49)72/h5-13,28-33,35-36,38-39,49H,14-27,34H2,1-4H3,(H,64,71,72)(H2,60,62,63,65)
• InChIKey: UDRJYDNTROPIBM-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 187.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.66
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-[4-[[4-[1-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[[4-[1-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 166095585) is 5-[4-[[4-[1-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[[4-[1-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[4-[[4-[1-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is COc1cc(N2CCC(C3CCN(CC4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Cl)c(Nc2ccc(-c3ccccc3)cc2P(C)(C)=O)n1.

What is the InChIKey of 5-[4-[[4-[1-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is UDRJYDNTROPIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H65ClN11O6P/c1-66-35-41(32-61-66)44-30-48(63-58-60-33-46(59)54(65-58)62-47-13-10-40(28-52(47)77(3,4)75)37-8-6-5-7-9-37)51(76-2)31-50(44)69-26-20-39(21-27-69)38-18-22-67(23-19-38)34-36-16-24-68(25-17-36)42-11-12-43-45(29-42)57(74)70(56(43)73)49-14-15-53(71)64-55(49)72/h5-13,28-33,35-36,38-39,49H,14-27,34H2,1-4H3,(H,64,71,72)(H2,60,62,63,65).

What are the key properties of 5-[4-[[4-[1-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[4-[[4-[1-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 1078.66 g/mol, XLogP of 9.19, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[4-[1-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 166095585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).