5-[4-[4-[[5-chloro-4-[2-(propan-2-ylsulfonimidoyl)anilino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-5-oxopentanamide

C50H61ClN10O8S — CID 156653661

About 5-[4-[4-[[5-chloro-4-[2-(propan-2-ylsulfonimidoyl)anilino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-5-oxopentanamide

5-[4-[4-[[5-chloro-4-[2-(propan-2-ylsulfonimidoyl)anilino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-5-oxopentanamide (PubChem CID 156653661) has the molecular formula C50H61ClN10O8S and a molecular weight of 997.62 g/mol. Its IUPAC name is 5-[4-[4-[[5-chloro-4-[2-(propan-2-ylsulfonimidoyl)anilino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-5-oxopentanamide.

Molecular Properties

• Compound Name: 5-[4-[4-[[5-chloro-4-[2-(propan-2-ylsulfonimidoyl)anilino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-5-oxopentanamide
• PubChem CID: 156653661
• Molecular Formula: C50H61ClN10O8S
• Molecular Weight: 997.62 g/mol
• Exact Mass: 996.41
• IUPAC Name: 5-[4-[4-[[5-chloro-4-[2-(propan-2-ylsulfonimidoyl)anilino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-5-oxopentanamide
• SMILES: [H]N=S(=O)(c1ccccc1Nc1nc(Nc2cc(C)c(C3CCN(C(=O)CCCC(=O)NCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC(C)C)ncc1Cl)C(C)C
• InChI: InChI=1S/C50H61ClN10O8S/c1-29(2)69-40-27-34(31(5)26-38(40)57-50-55-28-35(51)46(59-50)56-36-13-6-7-15-41(36)70(52,68)30(3)4)32-20-24-60(25-21-32)44(64)17-11-16-42(62)54-23-9-8-22-53-37-14-10-12-33-45(37)49(67)61(48(33)66)39-18-19-43(63)58-47(39)65/h6-7,10,12-15,26-30,32,39,52-53H,8-9,11,16-25H2,1-5H3,(H,54,62)(H,58,63,65)(H2,55,56,57,59)
• InChIKey: OELOYSOTWFFHRK-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 244.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	997.62
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[[5-chloro-4-[2-(propan-2-ylsulfonimidoyl)anilino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-5-oxopentanamide?

The IUPAC name of 5-[4-[4-[[5-chloro-4-[2-(propan-2-ylsulfonimidoyl)anilino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-5-oxopentanamide (CID 156653661) is 5-[4-[4-[[5-chloro-4-[2-(propan-2-ylsulfonimidoyl)anilino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-5-oxopentanamide.

What is the SMILES notation for 5-[4-[4-[[5-chloro-4-[2-(propan-2-ylsulfonimidoyl)anilino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-5-oxopentanamide?

The canonical SMILES for 5-[4-[4-[[5-chloro-4-[2-(propan-2-ylsulfonimidoyl)anilino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-5-oxopentanamide is [H]N=S(=O)(c1ccccc1Nc1nc(Nc2cc(C)c(C3CCN(C(=O)CCCC(=O)NCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC(C)C)ncc1Cl)C(C)C.

What is the InChIKey of 5-[4-[4-[[5-chloro-4-[2-(propan-2-ylsulfonimidoyl)anilino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-5-oxopentanamide?

The InChIKey is OELOYSOTWFFHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H61ClN10O8S/c1-29(2)69-40-27-34(31(5)26-38(40)57-50-55-28-35(51)46(59-50)56-36-13-6-7-15-41(36)70(52,68)30(3)4)32-20-24-60(25-21-32)44(64)17-11-16-42(62)54-23-9-8-22-53-37-14-10-12-33-45(37)49(67)61(48(33)66)39-18-19-43(63)58-47(39)65/h6-7,10,12-15,26-30,32,39,52-53H,8-9,11,16-25H2,1-5H3,(H,54,62)(H,58,63,65)(H2,55,56,57,59).

What are the key properties of 5-[4-[4-[[5-chloro-4-[2-(propan-2-ylsulfonimidoyl)anilino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-5-oxopentanamide?

5-[4-[4-[[5-chloro-4-[2-(propan-2-ylsulfonimidoyl)anilino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-5-oxopentanamide has a molecular weight of 997.62 g/mol, XLogP of 7.81, 20 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[[5-chloro-4-[2-(propan-2-ylsulfonimidoyl)anilino]pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-5-oxopentanamide is sourced from PubChem (CID 156653661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).