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

C50H56ClN12O5P — CID 166095364

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

5-[4-[[4-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide (PubChem CID 166095364) has the molecular formula C50H56ClN12O5P and a molecular weight of 971.50 g/mol. Its IUPAC name is 5-[4-[[4-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[[4-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide
• PubChem CID: 166095364
• Molecular Formula: C50H56ClN12O5P
• Molecular Weight: 971.50 g/mol
• Exact Mass: 970.39
• IUPAC Name: 5-[4-[[4-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide
• SMILES: COc1cc(N2CCN(CC3CCN(c4ccc(C(=O)NC5CCC(=O)NC5=O)nc4)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Cl)c(Nc2ccc(-c3ccccc3)cc2P(C)(C)=O)n1
• InChI: InChI=1S/C50H56ClN12O5P/c1-60-31-35(27-54-60)37-25-42(57-50-53-29-38(51)47(59-50)55-39-12-10-34(24-45(39)69(3,4)67)33-8-6-5-7-9-33)44(68-2)26-43(37)63-22-20-61(21-23-63)30-32-16-18-62(19-17-32)36-11-13-40(52-28-36)48(65)56-41-14-15-46(64)58-49(41)66/h5-13,24-29,31-32,41H,14-23,30H2,1-4H3,(H,56,65)(H,58,64,66)(H2,53,55,57,59)
• InChIKey: XXUKEJJCEKADCH-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 191.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.50
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	4
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-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide?

The IUPAC name of 5-[4-[[4-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide (CID 166095364) is 5-[4-[[4-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]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-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide?

The canonical SMILES for 5-[4-[[4-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide is COc1cc(N2CCN(CC3CCN(c4ccc(C(=O)NC5CCC(=O)NC5=O)nc4)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Cl)c(Nc2ccc(-c3ccccc3)cc2P(C)(C)=O)n1.

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

The InChIKey is XXUKEJJCEKADCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56ClN12O5P/c1-60-31-35(27-54-60)37-25-42(57-50-53-29-38(51)47(59-50)55-39-12-10-34(24-45(39)69(3,4)67)33-8-6-5-7-9-33)44(68-2)26-43(37)63-22-20-61(21-23-63)30-32-16-18-62(19-17-32)36-11-13-40(52-28-36)48(65)56-41-14-15-46(64)58-49(41)66/h5-13,24-29,31-32,41H,14-23,30H2,1-4H3,(H,56,65)(H,58,64,66)(H2,53,55,57,59).

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

5-[4-[[4-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide has a molecular weight of 971.50 g/mol, XLogP of 6.91, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[4-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide is sourced from PubChem (CID 166095364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).