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

C42H46ClN7O7S — CID 168871991

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

5-[[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 168871991) has the molecular formula C42H46ClN7O7S and a molecular weight of 828.39 g/mol. Its IUPAC name is 5-[[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 168871991
• Molecular Formula: C42H46ClN7O7S
• Molecular Weight: 828.39 g/mol
• Exact Mass: 827.29
• IUPAC Name: 5-[[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(Cc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C42H46ClN7O7S/c1-23(2)57-35-20-29(25(5)18-33(35)46-42-44-21-31(43)38(48-42)45-32-8-6-7-9-36(32)58(55,56)24(3)4)27-14-16-49(17-15-27)22-26-10-11-28-30(19-26)41(54)50(40(28)53)34-12-13-37(51)47-39(34)52/h6-11,18-21,23-24,27,34H,12-17,22H2,1-5H3,(H,47,51,52)(H2,44,45,46,48)
• InChIKey: DPARCPIVJSLRGY-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 180.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.39
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 168871991) is 5-[[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 5-[[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(Cc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.

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

The InChIKey is DPARCPIVJSLRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46ClN7O7S/c1-23(2)57-35-20-29(25(5)18-33(35)46-42-44-21-31(43)38(48-42)45-32-8-6-7-9-36(32)58(55,56)24(3)4)27-14-16-49(17-15-27)22-26-10-11-28-30(19-26)41(54)50(40(28)53)34-12-13-37(51)47-39(34)52/h6-11,18-21,23-24,27,34H,12-17,22H2,1-5H3,(H,47,51,52)(H2,44,45,46,48).

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

5-[[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 828.39 g/mol, XLogP of 6.68, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 168871991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).