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

C24H29N7O5S — CID 162665064

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

methyl 2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-nitropyrimidin-4-yl]amino]thiophene-3-carboxylate (PubChem CID 162665064) has the molecular formula C24H29N7O5S and a molecular weight of 527.61 g/mol. Its IUPAC name is methyl 2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-nitropyrimidin-4-yl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-nitropyrimidin-4-yl]amino]thiophene-3-carboxylate
• PubChem CID: 162665064
• Molecular Formula: C24H29N7O5S
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.20
• IUPAC Name: methyl 2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-nitropyrimidin-4-yl]amino]thiophene-3-carboxylate
• SMILES: COC(=O)c1ccsc1Nc1nc(Nc2ccc(N3CCC(N(C)C)CC3)cc2OC)ncc1[N+](=O)[O-]
• InChI: InChI=1S/C24H29N7O5S/c1-29(2)15-7-10-30(11-8-15)16-5-6-18(20(13-16)35-3)26-24-25-14-19(31(33)34)21(28-24)27-22-17(9-12-37-22)23(32)36-4/h5-6,9,12-15H,7-8,10-11H2,1-4H3,(H2,25,26,27,28)
• InChIKey: WGZVEBLYZDEWLP-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 134.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-nitropyrimidin-4-yl]amino]thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-nitropyrimidin-4-yl]amino]thiophene-3-carboxylate (CID 162665064) is methyl 2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-nitropyrimidin-4-yl]amino]thiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-nitropyrimidin-4-yl]amino]thiophene-3-carboxylate is COC(=O)c1ccsc1Nc1nc(Nc2ccc(N3CCC(N(C)C)CC3)cc2OC)ncc1[N+](=O)[O-].

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

The InChIKey is WGZVEBLYZDEWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O5S/c1-29(2)15-7-10-30(11-8-15)16-5-6-18(20(13-16)35-3)26-24-25-14-19(31(33)34)21(28-24)27-22-17(9-12-37-22)23(32)36-4/h5-6,9,12-15H,7-8,10-11H2,1-4H3,(H2,25,26,27,28).

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

methyl 2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-nitropyrimidin-4-yl]amino]thiophene-3-carboxylate has a molecular weight of 527.61 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-nitropyrimidin-4-yl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 162665064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).