2-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-ethylbenzenesulfonamide

C39H52N8O5S — CID 146018255

About 2-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-ethylbenzenesulfonamide

2-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-ethylbenzenesulfonamide (PubChem CID 146018255) has the molecular formula C39H52N8O5S and a molecular weight of 744.96 g/mol. Its IUPAC name is 2-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-ethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 2-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-ethylbenzenesulfonamide
• PubChem CID: 146018255
• Molecular Formula: C39H52N8O5S
• Molecular Weight: 744.96 g/mol
• Exact Mass: 744.38
• IUPAC Name: 2-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-ethylbenzenesulfonamide
• SMILES: CCNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)ncc1CCc1cc(OC)cc(OC)c1
• InChI: InChI=1S/C39H52N8O5S/c1-6-41-53(48,49)37-10-8-7-9-34(37)43-38-29(12-11-28-23-32(50-3)26-33(24-28)51-4)27-40-39(44-38)42-30-13-14-35(36(25-30)52-5)47-17-15-31(16-18-47)46-21-19-45(2)20-22-46/h7-10,13-14,23-27,31,41H,6,11-12,15-22H2,1-5H3,(H2,40,42,43,44)
• InChIKey: WIMNUEGOKSDWHG-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 133.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.96
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-ethylbenzenesulfonamide?

The IUPAC name of 2-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-ethylbenzenesulfonamide (CID 146018255) is 2-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-ethylbenzenesulfonamide.

What is the SMILES notation for 2-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-ethylbenzenesulfonamide?

The canonical SMILES for 2-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-ethylbenzenesulfonamide is CCNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)ncc1CCc1cc(OC)cc(OC)c1.

What is the InChIKey of 2-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-ethylbenzenesulfonamide?

The InChIKey is WIMNUEGOKSDWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N8O5S/c1-6-41-53(48,49)37-10-8-7-9-34(37)43-38-29(12-11-28-23-32(50-3)26-33(24-28)51-4)27-40-39(44-38)42-30-13-14-35(36(25-30)52-5)47-17-15-31(16-18-47)46-21-19-45(2)20-22-46/h7-10,13-14,23-27,31,41H,6,11-12,15-22H2,1-5H3,(H2,40,42,43,44).

What are the key properties of 2-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-ethylbenzenesulfonamide?

2-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-ethylbenzenesulfonamide has a molecular weight of 744.96 g/mol, XLogP of 5.29, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-ethylbenzenesulfonamide is sourced from PubChem (CID 146018255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).