2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;methanol;2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone

C39H40N10O5S2 — CID 157350504

About 2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;methanol;2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone

2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;methanol;2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone (PubChem CID 157350504) has the molecular formula C39H40N10O5S2 and a molecular weight of 792.95 g/mol. Its IUPAC name is 2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;methanol;2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;methanol;2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone
• PubChem CID: 157350504
• Molecular Formula: C39H40N10O5S2
• Molecular Weight: 792.95 g/mol
• Exact Mass: 792.26
• IUPAC Name: 2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;methanol;2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone
• SMILES: CO.Nc1ccc(-c2cccs2)nc1CC(=O)N1CCC(c2ncccn2)C1.O=C(Cc1nc(-c2cccs2)ccc1[N+](=O)[O-])N1CCC(c2ncccn2)C1
• InChI: InChI=1S/C19H17N5O3S.C19H19N5OS.CH4O/c25-18(23-9-6-13(12-23)19-20-7-2-8-21-19)11-15-16(24(26)27)5-4-14(22-15)17-3-1-10-28-17;20-14-4-5-15(17-3-1-10-26-17)23-16(14)11-18(25)24-9-6-13(12-24)19-21-7-2-8-22-19;1-2/h1-5,7-8,10,13H,6,9,11-12H2;1-5,7-8,10,13H,6,9,11-12,20H2;2H,1H3
• InChIKey: BHLYCFVRFHCUQO-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 207.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.95
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;methanol;2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone?

The IUPAC name of 2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;methanol;2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone (CID 157350504) is 2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;methanol;2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone.

What is the SMILES notation for 2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;methanol;2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone?

The canonical SMILES for 2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;methanol;2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone is CO.Nc1ccc(-c2cccs2)nc1CC(=O)N1CCC(c2ncccn2)C1.O=C(Cc1nc(-c2cccs2)ccc1[N+](=O)[O-])N1CCC(c2ncccn2)C1.

What is the InChIKey of 2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;methanol;2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone?

The InChIKey is BHLYCFVRFHCUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S.C19H19N5OS.CH4O/c25-18(23-9-6-13(12-23)19-20-7-2-8-21-19)11-15-16(24(26)27)5-4-14(22-15)17-3-1-10-28-17;20-14-4-5-15(17-3-1-10-26-17)23-16(14)11-18(25)24-9-6-13(12-24)19-21-7-2-8-22-19;1-2/h1-5,7-8,10,13H,6,9,11-12H2;1-5,7-8,10,13H,6,9,11-12,20H2;2H,1H3.

What are the key properties of 2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;methanol;2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone?

2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;methanol;2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone has a molecular weight of 792.95 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;methanol;2-(3-nitro-6-thiophen-2-yl-2-pyridinyl)-1-(3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 157350504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).