5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methoxy-N-methylthiophene-2-carboxamide;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxylic acid;1-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]ethanone

C54H52N10O8S3 — CID 157232108

About 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methoxy-N-methylthiophene-2-carboxamide;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxylic acid;1-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]ethanone

5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methoxy-N-methylthiophene-2-carboxamide;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxylic acid;1-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]ethanone (PubChem CID 157232108) has the molecular formula C54H52N10O8S3 and a molecular weight of 1065.27 g/mol. Its IUPAC name is 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methoxy-N-methylthiophene-2-carboxamide;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxylic acid;1-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methoxy-N-methylthiophene-2-carboxamide;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxylic acid;1-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]ethanone
• PubChem CID: 157232108
• Molecular Formula: C54H52N10O8S3
• Molecular Weight: 1065.27 g/mol
• Exact Mass: 1064.31
• IUPAC Name: 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methoxy-N-methylthiophene-2-carboxamide;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxylic acid;1-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]ethanone
• SMILES: CC(=O)c1ccc(-c2ccnc(Nc3cccc(C(C)O)c3)n2)s1.CC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)O)s3)n2)c1.CON(C)C(=O)c1ccc(-c2ccnc(Nc3cccc(C(C)O)c3)n2)s1
• InChI: InChI=1S/C19H20N4O3S.C18H17N3O2S.C17H15N3O3S/c1-12(24)13-5-4-6-14(11-13)21-19-20-10-9-15(22-19)16-7-8-17(27-16)18(25)23(2)26-3;1-11(22)13-4-3-5-14(10-13)20-18-19-9-8-15(21-18)17-7-6-16(24-17)12(2)23;1-10(21)11-3-2-4-12(9-11)19-17-18-8-7-13(20-17)14-5-6-15(24-14)16(22)23/h4-12,24H,1-3H3,(H,20,21,22);3-11,22H,1-2H3,(H,19,20,21);2-10,21H,1H3,(H,22,23)(H,18,19,20)
• InChIKey: AUFLBVWZZOPYST-UHFFFAOYSA-N
• XLogP: 11.54
• TPSA: 258.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1065.27
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methoxy-N-methylthiophene-2-carboxamide;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxylic acid;1-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]ethanone?

The IUPAC name of 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methoxy-N-methylthiophene-2-carboxamide;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxylic acid;1-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]ethanone (CID 157232108) is 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methoxy-N-methylthiophene-2-carboxamide;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxylic acid;1-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]ethanone.

What is the SMILES notation for 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methoxy-N-methylthiophene-2-carboxamide;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxylic acid;1-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]ethanone?

The canonical SMILES for 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methoxy-N-methylthiophene-2-carboxamide;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxylic acid;1-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2ccnc(Nc3cccc(C(C)O)c3)n2)s1.CC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)O)s3)n2)c1.CON(C)C(=O)c1ccc(-c2ccnc(Nc3cccc(C(C)O)c3)n2)s1.

What is the InChIKey of 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methoxy-N-methylthiophene-2-carboxamide;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxylic acid;1-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]ethanone?

The InChIKey is AUFLBVWZZOPYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S.C18H17N3O2S.C17H15N3O3S/c1-12(24)13-5-4-6-14(11-13)21-19-20-10-9-15(22-19)16-7-8-17(27-16)18(25)23(2)26-3;1-11(22)13-4-3-5-14(10-13)20-18-19-9-8-15(21-18)17-7-6-16(24-17)12(2)23;1-10(21)11-3-2-4-12(9-11)19-17-18-8-7-13(20-17)14-5-6-15(24-14)16(22)23/h4-12,24H,1-3H3,(H,20,21,22);3-11,22H,1-2H3,(H,19,20,21);2-10,21H,1H3,(H,22,23)(H,18,19,20).

What are the key properties of 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methoxy-N-methylthiophene-2-carboxamide;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxylic acid;1-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]ethanone?

5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methoxy-N-methylthiophene-2-carboxamide;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxylic acid;1-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]ethanone has a molecular weight of 1065.27 g/mol, XLogP of 11.54, 16 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methoxy-N-methylthiophene-2-carboxamide;5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxylic acid;1-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 157232108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).