4-[3-[[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide

C44H54ClN10O5P — CID 171094240

About 4-[3-[[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide

4-[3-[[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide (PubChem CID 171094240) has the molecular formula C44H54ClN10O5P and a molecular weight of 869.41 g/mol. Its IUPAC name is 4-[3-[[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide.

Molecular Properties

• Compound Name: 4-[3-[[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide
• PubChem CID: 171094240
• Molecular Formula: C44H54ClN10O5P
• Molecular Weight: 869.41 g/mol
• Exact Mass: 868.37
• IUPAC Name: 4-[3-[[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide
• SMILES: COc1cc(N2CCC(N3CCN(CC4CN(c5ccc(C(=O)NC6CCC(=O)NC6=O)cc5)C4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C44H54ClN10O5P/c1-60-38-24-33(12-13-35(38)49-44-46-25-34(45)41(51-44)47-36-6-4-5-7-39(36)61(2,3)59)53-18-16-32(17-19-53)54-22-20-52(21-23-54)26-29-27-55(28-29)31-10-8-30(9-11-31)42(57)48-37-14-15-40(56)50-43(37)58/h4-13,24-25,29,32,37H,14-23,26-28H2,1-3H3,(H,48,57)(H,50,56,58)(H2,46,47,49,51)
• InChIKey: HJEWVNAHJRJMBV-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 164.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.41
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 4-[3-[[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide?

The IUPAC name of 4-[3-[[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide (CID 171094240) is 4-[3-[[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide.

What is the SMILES notation for 4-[3-[[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide?

The canonical SMILES for 4-[3-[[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide is COc1cc(N2CCC(N3CCN(CC4CN(c5ccc(C(=O)NC6CCC(=O)NC6=O)cc5)C4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.

What is the InChIKey of 4-[3-[[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide?

The InChIKey is HJEWVNAHJRJMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54ClN10O5P/c1-60-38-24-33(12-13-35(38)49-44-46-25-34(45)41(51-44)47-36-6-4-5-7-39(36)61(2,3)59)53-18-16-32(17-19-53)54-22-20-52(21-23-54)26-29-27-55(28-29)31-10-8-30(9-11-31)42(57)48-37-14-15-40(56)50-43(37)58/h4-13,24-25,29,32,37H,14-23,26-28H2,1-3H3,(H,48,57)(H,50,56,58)(H2,46,47,49,51).

What are the key properties of 4-[3-[[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide?

4-[3-[[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide has a molecular weight of 869.41 g/mol, XLogP of 5.13, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide is sourced from PubChem (CID 171094240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).