5-[4-[[4-[1-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide

C55H65BrN13O5P — CID 166095494

About 5-[4-[[4-[1-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide

5-[4-[[4-[1-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide (PubChem CID 166095494) has the molecular formula C55H65BrN13O5P and a molecular weight of 1099.09 g/mol. Its IUPAC name is 5-[4-[[4-[1-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[[4-[1-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide
• PubChem CID: 166095494
• Molecular Formula: C55H65BrN13O5P
• Molecular Weight: 1099.09 g/mol
• Exact Mass: 1097.42
• IUPAC Name: 5-[4-[[4-[1-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide
• SMILES: COc1cc(N2CCC(N3CCN(CC4CCN(c5ccc(C(=O)NC6CCC(=O)NC6=O)nc5)CC4)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc(-c3ccccc3)cc2P(C)(C)=O)n1
• InChI: InChI=1S/C55H65BrN13O5P/c1-65-35-39(31-59-65)42-29-47(62-55-58-33-43(56)52(64-55)60-44-12-10-38(28-50(44)75(3,4)73)37-8-6-5-7-9-37)49(74-2)30-48(42)69-22-18-40(19-23-69)68-26-24-66(25-27-68)34-36-16-20-67(21-17-36)41-11-13-45(57-32-41)53(71)61-46-14-15-51(70)63-54(46)72/h5-13,28-33,35-36,40,46H,14-27,34H2,1-4H3,(H,61,71)(H,63,70,72)(H2,58,60,62,64)
• InChIKey: UOQWPCQAAHXGON-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 195.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.09
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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-bromo-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide?

The IUPAC name of 5-[4-[[4-[1-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide (CID 166095494) is 5-[4-[[4-[1-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide.

What is the SMILES notation for 5-[4-[[4-[1-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide?

The canonical SMILES for 5-[4-[[4-[1-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide is COc1cc(N2CCC(N3CCN(CC4CCN(c5ccc(C(=O)NC6CCC(=O)NC6=O)nc5)CC4)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc(-c3ccccc3)cc2P(C)(C)=O)n1.

What is the InChIKey of 5-[4-[[4-[1-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide?

The InChIKey is UOQWPCQAAHXGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H65BrN13O5P/c1-65-35-39(31-59-65)42-29-47(62-55-58-33-43(56)52(64-55)60-44-12-10-38(28-50(44)75(3,4)73)37-8-6-5-7-9-37)49(74-2)30-48(42)69-22-18-40(19-23-69)68-26-24-66(25-27-68)34-36-16-20-67(21-17-36)41-11-13-45(57-32-41)53(71)61-46-14-15-51(70)63-54(46)72/h5-13,28-33,35-36,40,46H,14-27,34H2,1-4H3,(H,61,71)(H,63,70,72)(H2,58,60,62,64).

What are the key properties of 5-[4-[[4-[1-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide?

5-[4-[[4-[1-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide has a molecular weight of 1099.09 g/mol, XLogP of 7.48, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[4-[1-[4-[[5-bromo-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide is sourced from PubChem (CID 166095494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).