N-[2-[[5-chloro-2-[4-[4-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]oxyethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide

C46H59ClN10O7S — CID 171491610

About N-[2-[[5-chloro-2-[4-[4-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]oxyethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide

N-[2-[[5-chloro-2-[4-[4-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]oxyethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide (PubChem CID 171491610) has the molecular formula C46H59ClN10O7S and a molecular weight of 931.56 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[4-[4-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]oxyethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[5-chloro-2-[4-[4-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]oxyethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide
• PubChem CID: 171491610
• Molecular Formula: C46H59ClN10O7S
• Molecular Weight: 931.56 g/mol
• Exact Mass: 930.40
• IUPAC Name: N-[2-[[5-chloro-2-[4-[4-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]oxyethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide
• SMILES: CCc1cc(Nc2ncc(Cl)c(Nc3ccc(OC)cc3NS(C)(=O)=O)n2)c(OC)cc1N1CCC(N2CCN(CCOC3CN(c4ccc(C5CCC(=O)NC5=O)cc4)C3)CC2)CC1
• InChI: InChI=1S/C46H59ClN10O7S/c1-5-30-24-40(50-46-48-27-37(47)44(52-46)49-38-12-10-34(62-2)25-39(38)53-65(4,60)61)42(63-3)26-41(30)56-16-14-33(15-17-56)55-20-18-54(19-21-55)22-23-64-35-28-57(29-35)32-8-6-31(7-9-32)36-11-13-43(58)51-45(36)59/h6-10,12,24-27,33,35-36,53H,5,11,13-23,28-29H2,1-4H3,(H,51,58,59)(H2,48,49,50,52)
• InChIKey: IDQCLRRNRUEFIB-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 182.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.56
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-[4-[4-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]oxyethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide?

The IUPAC name of N-[2-[[5-chloro-2-[4-[4-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]oxyethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide (CID 171491610) is N-[2-[[5-chloro-2-[4-[4-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]oxyethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide.

What is the SMILES notation for N-[2-[[5-chloro-2-[4-[4-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]oxyethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide?

The canonical SMILES for N-[2-[[5-chloro-2-[4-[4-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]oxyethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide is CCc1cc(Nc2ncc(Cl)c(Nc3ccc(OC)cc3NS(C)(=O)=O)n2)c(OC)cc1N1CCC(N2CCN(CCOC3CN(c4ccc(C5CCC(=O)NC5=O)cc4)C3)CC2)CC1.

What is the InChIKey of N-[2-[[5-chloro-2-[4-[4-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]oxyethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide?

The InChIKey is IDQCLRRNRUEFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H59ClN10O7S/c1-5-30-24-40(50-46-48-27-37(47)44(52-46)49-38-12-10-34(62-2)25-39(38)53-65(4,60)61)42(63-3)26-41(30)56-16-14-33(15-17-56)55-20-18-54(19-21-55)22-23-64-35-28-57(29-35)32-8-6-31(7-9-32)36-11-13-43(58)51-45(36)59/h6-10,12,24-27,33,35-36,53H,5,11,13-23,28-29H2,1-4H3,(H,51,58,59)(H2,48,49,50,52).

What are the key properties of N-[2-[[5-chloro-2-[4-[4-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]oxyethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide?

N-[2-[[5-chloro-2-[4-[4-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]oxyethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide has a molecular weight of 931.56 g/mol, XLogP of 5.58, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-chloro-2-[4-[4-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-3-yl]oxyethyl]piperazin-1-yl]piperidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 171491610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).