5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[4-[4-[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]but-3-ynyl]piperazin-1-yl]piperidin-1-yl]-4-methoxybenzamide

C47H56ClN10O6P — CID 167274168

About 5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[4-[4-[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]but-3-ynyl]piperazin-1-yl]piperidin-1-yl]-4-methoxybenzamide

5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[4-[4-[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]but-3-ynyl]piperazin-1-yl]piperidin-1-yl]-4-methoxybenzamide (PubChem CID 167274168) has the molecular formula C47H56ClN10O6P and a molecular weight of 923.46 g/mol. Its IUPAC name is 5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[4-[4-[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]but-3-ynyl]piperazin-1-yl]piperidin-1-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: 5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[4-[4-[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]but-3-ynyl]piperazin-1-yl]piperidin-1-yl]-4-methoxybenzamide
• PubChem CID: 167274168
• Molecular Formula: C47H56ClN10O6P
• Molecular Weight: 923.46 g/mol
• Exact Mass: 922.38
• IUPAC Name: 5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[4-[4-[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]but-3-ynyl]piperazin-1-yl]piperidin-1-yl]-4-methoxybenzamide
• SMILES: COc1cc(N2CCC(N3CCN(CCC#Cc4cccc(C=O)c4CN(C)C4CCC(=O)NC4=O)CC3)CC2)c(C(N)=O)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C47H56ClN10O6P/c1-55(39-15-16-43(60)53-46(39)62)29-35-31(11-9-12-32(35)30-59)10-7-8-19-56-22-24-57(25-23-56)33-17-20-58(21-18-33)40-27-41(64-2)38(26-34(40)44(49)61)52-47-50-28-36(48)45(54-47)51-37-13-5-6-14-42(37)65(3,4)63/h5-6,9,11-14,26-28,30,33,39H,8,15-25,29H2,1-4H3,(H2,49,61)(H,53,60,62)(H2,50,51,52,54)
• InChIKey: XMJDXJTXMQCIPQ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 195.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.46
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[4-[4-[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]but-3-ynyl]piperazin-1-yl]piperidin-1-yl]-4-methoxybenzamide?

The IUPAC name of 5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[4-[4-[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]but-3-ynyl]piperazin-1-yl]piperidin-1-yl]-4-methoxybenzamide (CID 167274168) is 5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[4-[4-[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]but-3-ynyl]piperazin-1-yl]piperidin-1-yl]-4-methoxybenzamide.

What is the SMILES notation for 5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[4-[4-[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]but-3-ynyl]piperazin-1-yl]piperidin-1-yl]-4-methoxybenzamide?

The canonical SMILES for 5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[4-[4-[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]but-3-ynyl]piperazin-1-yl]piperidin-1-yl]-4-methoxybenzamide is COc1cc(N2CCC(N3CCN(CCC#Cc4cccc(C=O)c4CN(C)C4CCC(=O)NC4=O)CC3)CC2)c(C(N)=O)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.

What is the InChIKey of 5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[4-[4-[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]but-3-ynyl]piperazin-1-yl]piperidin-1-yl]-4-methoxybenzamide?

The InChIKey is XMJDXJTXMQCIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56ClN10O6P/c1-55(39-15-16-43(60)53-46(39)62)29-35-31(11-9-12-32(35)30-59)10-7-8-19-56-22-24-57(25-23-56)33-17-20-58(21-18-33)40-27-41(64-2)38(26-34(40)44(49)61)52-47-50-28-36(48)45(54-47)51-37-13-5-6-14-42(37)65(3,4)63/h5-6,9,11-14,26-28,30,33,39H,8,15-25,29H2,1-4H3,(H2,49,61)(H,53,60,62)(H2,50,51,52,54).

What are the key properties of 5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[4-[4-[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]but-3-ynyl]piperazin-1-yl]piperidin-1-yl]-4-methoxybenzamide?

5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[4-[4-[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]but-3-ynyl]piperazin-1-yl]piperidin-1-yl]-4-methoxybenzamide has a molecular weight of 923.46 g/mol, XLogP of 5.05, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[4-[4-[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]but-3-ynyl]piperazin-1-yl]piperidin-1-yl]-4-methoxybenzamide is sourced from PubChem (CID 167274168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).