4-[3-[3-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide

C47H57ClN10O7S — CID 171094074

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

4-[3-[3-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide (PubChem CID 171094074) has the molecular formula C47H57ClN10O7S and a molecular weight of 941.56 g/mol. Its IUPAC name is 4-[3-[3-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[3-[3-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide
• PubChem CID: 171094074
• Molecular Formula: C47H57ClN10O7S
• Molecular Weight: 941.56 g/mol
• Exact Mass: 940.38
• IUPAC Name: 4-[3-[3-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide
• SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3cccnc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C2CN(C3CN(c4ccc(C(=O)N(C)C5CCC(=O)NC5=O)c(C=O)c4)C3)C2)CC1
• InChI: InChI=1S/C47H57ClN10O7S/c1-27(2)65-41-20-36(29(5)18-39(41)52-47-50-21-37(48)43(54-47)51-38-8-7-15-49-45(38)66(63,64)28(3)4)30-13-16-56(17-14-30)33-22-58(23-33)34-24-57(25-34)32-9-10-35(31(19-32)26-59)46(62)55(6)40-11-12-42(60)53-44(40)61/h7-10,15,18-21,26-28,30,33-34,40H,11-14,16-17,22-25H2,1-6H3,(H,53,60,61)(H2,50,51,52,54)
• InChIKey: DCLOYGPLVFMXBI-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 199.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.56
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[3-[3-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide (CID 171094074) is 4-[3-[3-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide.

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

The canonical SMILES for 4-[3-[3-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide is Cc1cc(Nc2ncc(Cl)c(Nc3cccnc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C2CN(C3CN(c4ccc(C(=O)N(C)C5CCC(=O)NC5=O)c(C=O)c4)C3)C2)CC1.

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

The InChIKey is DCLOYGPLVFMXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H57ClN10O7S/c1-27(2)65-41-20-36(29(5)18-39(41)52-47-50-21-37(48)43(54-47)51-38-8-7-15-49-45(38)66(63,64)28(3)4)30-13-16-56(17-14-30)33-22-58(23-33)34-24-57(25-34)32-9-10-35(31(19-32)26-59)46(62)55(6)40-11-12-42(60)53-44(40)61/h7-10,15,18-21,26-28,30,33-34,40H,11-14,16-17,22-25H2,1-6H3,(H,53,60,61)(H2,50,51,52,54).

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

4-[3-[3-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide has a molecular weight of 941.56 g/mol, XLogP of 5.73, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-[4-[4-[[5-chloro-4-[(2-propan-2-ylsulfonyl-3-pyridinyl)amino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]azetidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide is sourced from PubChem (CID 171094074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).