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

C43H53ClN11O5P — CID 171094197

About 4-[3-[[4-[1-[4-[[5-chloro-4-[(4-dimethylphosphoryl-3-pyridinyl)amino]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-[(4-dimethylphosphoryl-3-pyridinyl)amino]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 171094197) has the molecular formula C43H53ClN11O5P and a molecular weight of 870.40 g/mol. Its IUPAC name is 4-[3-[[4-[1-[4-[[5-chloro-4-[(4-dimethylphosphoryl-3-pyridinyl)amino]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-[(4-dimethylphosphoryl-3-pyridinyl)amino]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: 171094197
• Molecular Formula: C43H53ClN11O5P
• Molecular Weight: 870.40 g/mol
• Exact Mass: 869.37
• IUPAC Name: 4-[3-[[4-[1-[4-[[5-chloro-4-[(4-dimethylphosphoryl-3-pyridinyl)amino]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(Nc2cnccc2P(C)(C)=O)n1
• InChI: InChI=1S/C43H53ClN11O5P/c1-60-37-22-32(8-9-34(37)49-43-46-23-33(44)40(51-43)47-36-24-45-15-12-38(36)61(2,3)59)53-16-13-31(14-17-53)54-20-18-52(19-21-54)25-28-26-55(27-28)30-6-4-29(5-7-30)41(57)48-35-10-11-39(56)50-42(35)58/h4-9,12,15,22-24,28,31,35H,10-11,13-14,16-21,25-27H2,1-3H3,(H,48,57)(H,50,56,58)(H2,46,47,49,51)
• InChIKey: YGOYVJRHIDPGNG-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 177.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.40
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-[(4-dimethylphosphoryl-3-pyridinyl)amino]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-[(4-dimethylphosphoryl-3-pyridinyl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide (CID 171094197) is 4-[3-[[4-[1-[4-[[5-chloro-4-[(4-dimethylphosphoryl-3-pyridinyl)amino]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-[(4-dimethylphosphoryl-3-pyridinyl)amino]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-[(4-dimethylphosphoryl-3-pyridinyl)amino]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(Nc2cnccc2P(C)(C)=O)n1.

What is the InChIKey of 4-[3-[[4-[1-[4-[[5-chloro-4-[(4-dimethylphosphoryl-3-pyridinyl)amino]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 YGOYVJRHIDPGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53ClN11O5P/c1-60-37-22-32(8-9-34(37)49-43-46-23-33(44)40(51-43)47-36-24-45-15-12-38(36)61(2,3)59)53-16-13-31(14-17-53)54-20-18-52(19-21-54)25-28-26-55(27-28)30-6-4-29(5-7-30)41(57)48-35-10-11-39(56)50-42(35)58/h4-9,12,15,22-24,28,31,35H,10-11,13-14,16-21,25-27H2,1-3H3,(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-[(4-dimethylphosphoryl-3-pyridinyl)amino]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-[(4-dimethylphosphoryl-3-pyridinyl)amino]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 870.40 g/mol, XLogP of 4.53, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[4-[1-[4-[[5-chloro-4-[(4-dimethylphosphoryl-3-pyridinyl)amino]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 171094197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).