4-[4-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide

C48H60ClN9O6S — CID 171094266

About 4-[4-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide

4-[4-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide (PubChem CID 171094266) has the molecular formula C48H60ClN9O6S and a molecular weight of 926.58 g/mol. Its IUPAC name is 4-[4-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide.

Molecular Properties

• Compound Name: 4-[4-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide
• PubChem CID: 171094266
• Molecular Formula: C48H60ClN9O6S
• Molecular Weight: 926.58 g/mol
• Exact Mass: 925.41
• IUPAC Name: 4-[4-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide
• SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C2CN(C3CCN(c4ccc(C(=O)NC5CCC(=O)NC5=O)cc4)CC3)C2)CC1
• InChI: InChI=1S/C48H60ClN9O6S/c1-29(2)64-42-25-37(31(5)24-41(42)53-48-50-26-38(49)45(55-48)51-39-8-6-7-9-43(39)65(62,63)30(3)4)32-16-20-57(21-17-32)36-27-58(28-36)35-18-22-56(23-19-35)34-12-10-33(11-13-34)46(60)52-40-14-15-44(59)54-47(40)61/h6-13,24-26,29-30,32,35-36,40H,14-23,27-28H2,1-5H3,(H,52,60)(H,54,59,61)(H2,50,51,53,55)
• InChIKey: UQOKITVOVSRTMK-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 178.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.58
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide?

The IUPAC name of 4-[4-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide (CID 171094266) is 4-[4-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide.

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

The canonical SMILES for 4-[4-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide is Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C2CN(C3CCN(c4ccc(C(=O)NC5CCC(=O)NC5=O)cc4)CC3)C2)CC1.

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

The InChIKey is UQOKITVOVSRTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60ClN9O6S/c1-29(2)64-42-25-37(31(5)24-41(42)53-48-50-26-38(49)45(55-48)51-39-8-6-7-9-43(39)65(62,63)30(3)4)32-16-20-57(21-17-32)36-27-58(28-36)35-18-22-56(23-19-35)34-12-10-33(11-13-34)46(60)52-40-14-15-44(59)54-47(40)61/h6-13,24-26,29-30,32,35-36,40H,14-23,27-28H2,1-5H3,(H,52,60)(H,54,59,61)(H2,50,51,53,55).

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

4-[4-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide has a molecular weight of 926.58 g/mol, XLogP of 6.96, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)benzamide is sourced from PubChem (CID 171094266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).