2-[[5-bromo-2-[2-methoxy-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide

C29H39BrN8O3S — CID 68911641

About 2-[[5-bromo-2-[2-methoxy-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide

2-[[5-bromo-2-[2-methoxy-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 68911641) has the molecular formula C29H39BrN8O3S and a molecular weight of 659.66 g/mol. Its IUPAC name is 2-[[5-bromo-2-[2-methoxy-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 2-[[5-bromo-2-[2-methoxy-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 68911641
• Molecular Formula: C29H39BrN8O3S
• Molecular Weight: 659.66 g/mol
• Exact Mass: 658.20
• IUPAC Name: 2-[[5-bromo-2-[2-methoxy-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
• SMILES: COc1ccc(N2CCC(N3CCN(C)CC3)CC2)cc1Nc1ncc(Br)c(Nc2ccccc2S(=O)(=O)N(C)C)n1
• InChI: InChI=1S/C29H39BrN8O3S/c1-35(2)42(39,40)27-8-6-5-7-24(27)32-28-23(30)20-31-29(34-28)33-25-19-22(9-10-26(25)41-4)37-13-11-21(12-14-37)38-17-15-36(3)16-18-38/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34)
• InChIKey: WBZMQZPBJXOQBL-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 106.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.66
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[5-bromo-2-[2-methoxy-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 68911641) is 2-[[5-bromo-2-[2-methoxy-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide.

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

The canonical SMILES for 2-[[5-bromo-2-[2-methoxy-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is COc1ccc(N2CCC(N3CCN(C)CC3)CC2)cc1Nc1ncc(Br)c(Nc2ccccc2S(=O)(=O)N(C)C)n1.

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

The InChIKey is WBZMQZPBJXOQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39BrN8O3S/c1-35(2)42(39,40)27-8-6-5-7-24(27)32-28-23(30)20-31-29(34-28)33-25-19-22(9-10-26(25)41-4)37-13-11-21(12-14-37)38-17-15-36(3)16-18-38/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34).

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

2-[[5-bromo-2-[2-methoxy-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 659.66 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-bromo-2-[2-methoxy-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 68911641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).