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

C48H60ClN10O6P — CID 166947663

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

5-[3-[3-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide (PubChem CID 166947663) has the molecular formula C48H60ClN10O6P and a molecular weight of 939.50 g/mol. Its IUPAC name is 5-[3-[3-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide.

Molecular Properties

• Compound Name: 5-[3-[3-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide
• PubChem CID: 166947663
• Molecular Formula: C48H60ClN10O6P
• Molecular Weight: 939.50 g/mol
• Exact Mass: 938.41
• IUPAC Name: 5-[3-[3-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide
• SMILES: COc1cc(N2CCC(N3CCN(CCCC4CN(c5ccc(C=O)c(C(=O)N(C)C6CCC(=O)NC6=O)c5)C4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C48H60ClN10O6P/c1-55(41-15-16-44(61)53-46(41)62)47(63)37-26-35(12-11-33(37)31-60)59-29-32(30-59)8-7-19-56-22-24-58(25-23-56)34-17-20-57(21-18-34)36-13-14-39(42(27-36)65-2)52-48-50-28-38(49)45(54-48)51-40-9-5-6-10-43(40)66(3,4)64/h5-6,9-14,26-28,31-32,34,41H,7-8,15-25,29-30H2,1-4H3,(H,53,61,62)(H2,50,51,52,54)
• InChIKey: BBHJUTJEKNYTHP-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 172.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.50
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide?

The IUPAC name of 5-[3-[3-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide (CID 166947663) is 5-[3-[3-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide.

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

The canonical SMILES for 5-[3-[3-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide is COc1cc(N2CCC(N3CCN(CCCC4CN(c5ccc(C=O)c(C(=O)N(C)C6CCC(=O)NC6=O)c5)C4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.

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

The InChIKey is BBHJUTJEKNYTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60ClN10O6P/c1-55(41-15-16-44(61)53-46(41)62)47(63)37-26-35(12-11-33(37)31-60)59-29-32(30-59)8-7-19-56-22-24-58(25-23-56)34-17-20-57(21-18-34)36-13-14-39(42(27-36)65-2)52-48-50-28-38(49)45(54-48)51-40-9-5-6-10-43(40)66(3,4)64/h5-6,9-14,26-28,31-32,34,41H,7-8,15-25,29-30H2,1-4H3,(H,53,61,62)(H2,50,51,52,54).

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

5-[3-[3-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide has a molecular weight of 939.50 g/mol, XLogP of 6.07, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propyl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide is sourced from PubChem (CID 166947663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).