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

C26H32N8O4S — CID 162669092

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

methyl 3-[[2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate (PubChem CID 162669092) has the molecular formula C26H32N8O4S and a molecular weight of 552.66 g/mol. Its IUPAC name is methyl 3-[[2-[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-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate
• PubChem CID: 162669092
• Molecular Formula: C26H32N8O4S
• Molecular Weight: 552.66 g/mol
• Exact Mass: 552.23
• IUPAC Name: methyl 3-[[2-[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)cc2)ncc1[N+](=O)[O-]
• InChI: InChI=1S/C26H32N8O4S/c1-31-12-14-33(15-13-31)20-7-10-32(11-8-20)19-5-3-18(4-6-19)28-26-27-17-22(34(36)37)24(30-26)29-21-9-16-39-23(21)25(35)38-2/h3-6,9,16-17,20H,7-8,10-15H2,1-2H3,(H2,27,28,29,30)
• InChIKey: AYXGMUALYASCJJ-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 129.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.66
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[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-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate (CID 162669092) is methyl 3-[[2-[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-[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-[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)cc2)ncc1[N+](=O)[O-].

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

The InChIKey is AYXGMUALYASCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O4S/c1-31-12-14-33(15-13-31)20-7-10-32(11-8-20)19-5-3-18(4-6-19)28-26-27-17-22(34(36)37)24(30-26)29-21-9-16-39-23(21)25(35)38-2/h3-6,9,16-17,20H,7-8,10-15H2,1-2H3,(H2,27,28,29,30).

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

methyl 3-[[2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate has a molecular weight of 552.66 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 162669092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).