methyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]-4-methylthiophene-2-carboxylate

C27H33N7O5S — CID 162644423

About methyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]-4-methylthiophene-2-carboxylate

methyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]-4-methylthiophene-2-carboxylate (PubChem CID 162644423) has the molecular formula C27H33N7O5S and a molecular weight of 567.67 g/mol. Its IUPAC name is methyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]-4-methylthiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]-4-methylthiophene-2-carboxylate
• PubChem CID: 162644423
• Molecular Formula: C27H33N7O5S
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.23
• IUPAC Name: methyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]-4-methylthiophene-2-carboxylate
• SMILES: COC(=O)c1scc(C)c1Nc1nc(Nc2ccc(N3CCC(N4CCCC4)CC3)cc2OC)ncc1[N+](=O)[O-]
• InChI: InChI=1S/C27H33N7O5S/c1-17-16-40-24(26(35)39-3)23(17)30-25-21(34(36)37)15-28-27(31-25)29-20-7-6-19(14-22(20)38-2)33-12-8-18(9-13-33)32-10-4-5-11-32/h6-7,14-16,18H,4-5,8-13H2,1-3H3,(H2,28,29,30,31)
• InChIKey: NIAMGVHOFKODAA-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 134.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	5.10
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 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]-4-methylthiophene-2-carboxylate?

The IUPAC name of methyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]-4-methylthiophene-2-carboxylate (CID 162644423) is methyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]-4-methylthiophene-2-carboxylate.

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

The canonical SMILES for methyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]-4-methylthiophene-2-carboxylate is COC(=O)c1scc(C)c1Nc1nc(Nc2ccc(N3CCC(N4CCCC4)CC3)cc2OC)ncc1[N+](=O)[O-].

What is the InChIKey of methyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]-4-methylthiophene-2-carboxylate?

The InChIKey is NIAMGVHOFKODAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O5S/c1-17-16-40-24(26(35)39-3)23(17)30-25-21(34(36)37)15-28-27(31-25)29-20-7-6-19(14-22(20)38-2)33-12-8-18(9-13-33)32-10-4-5-11-32/h6-7,14-16,18H,4-5,8-13H2,1-3H3,(H2,28,29,30,31).

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

methyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]-4-methylthiophene-2-carboxylate has a molecular weight of 567.67 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 162644423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).