methyl 3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate

C27H34N8O5S — CID 162665546

About methyl 3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate

methyl 3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate (PubChem CID 162665546) has the molecular formula C27H34N8O5S and a molecular weight of 582.69 g/mol. Its IUPAC name is methyl 3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate
• PubChem CID: 162665546
• Molecular Formula: C27H34N8O5S
• Molecular Weight: 582.69 g/mol
• Exact Mass: 582.24
• IUPAC Name: methyl 3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate
• SMILES: COC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2OC)ncc1[N+](=O)[O-]
• InChI: InChI=1S/C27H34N8O5S/c1-32-11-13-34(14-12-32)18-6-9-33(10-7-18)19-4-5-20(23(16-19)39-2)30-27-28-17-22(35(37)38)25(31-27)29-21-8-15-41-24(21)26(36)40-3/h4-5,8,15-18H,6-7,9-14H2,1-3H3,(H2,28,29,30,31)
• InChIKey: ZTEVGGKOVLPIEL-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 138.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.69
LogP ≤ 5	3.94
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 methyl 3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate?

The IUPAC name of methyl 3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate (CID 162665546) is methyl 3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate.

What is the SMILES notation for methyl 3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate?

The canonical SMILES for methyl 3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2OC)ncc1[N+](=O)[O-].

What is the InChIKey of methyl 3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate?

The InChIKey is ZTEVGGKOVLPIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O5S/c1-32-11-13-34(14-12-32)18-6-9-33(10-7-18)19-4-5-20(23(16-19)39-2)30-27-28-17-22(35(37)38)25(31-27)29-21-8-15-41-24(21)26(36)40-3/h4-5,8,15-18H,6-7,9-14H2,1-3H3,(H2,28,29,30,31).

What are the key properties of methyl 3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate?

methyl 3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate has a molecular weight of 582.69 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 162665546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).