N-[6-[[2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide

C27H32N10O5S — CID 169278262

About N-[6-[[2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide

N-[6-[[2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide (PubChem CID 169278262) has the molecular formula C27H32N10O5S and a molecular weight of 608.69 g/mol. Its IUPAC name is N-[6-[[2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[[2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
• PubChem CID: 169278262
• Molecular Formula: C27H32N10O5S
• Molecular Weight: 608.69 g/mol
• Exact Mass: 608.23
• IUPAC Name: N-[6-[[2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
• SMILES: COc1cc(N2CCN(C)CC2)c(C)cc1Nc1ncc([N+](=O)[O-])c(Nc2ccc3nccnc3c2N(C)S(C)(=O)=O)n1
• InChI: InChI=1S/C27H32N10O5S/c1-17-14-20(23(42-4)15-21(17)36-12-10-34(2)11-13-36)32-27-30-16-22(37(38)39)26(33-27)31-19-7-6-18-24(29-9-8-28-18)25(19)35(3)43(5,40)41/h6-9,14-16H,10-13H2,1-5H3,(H2,30,31,32,33)
• InChIKey: VIPCLCPSHJXXOU-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 171.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.69
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[[2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[6-[[2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide (CID 169278262) is N-[6-[[2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[6-[[2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[6-[[2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide is COc1cc(N2CCN(C)CC2)c(C)cc1Nc1ncc([N+](=O)[O-])c(Nc2ccc3nccnc3c2N(C)S(C)(=O)=O)n1.

What is the InChIKey of N-[6-[[2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?

The InChIKey is VIPCLCPSHJXXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N10O5S/c1-17-14-20(23(42-4)15-21(17)36-12-10-34(2)11-13-36)32-27-30-16-22(37(38)39)26(33-27)31-19-7-6-18-24(29-9-8-28-18)25(19)35(3)43(5,40)41/h6-9,14-16H,10-13H2,1-5H3,(H2,30,31,32,33).

What are the key properties of N-[6-[[2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide?

N-[6-[[2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 608.69 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 169278262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).