ethyl 2-[(6-fluoro-2-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate;2-[(6-oxo-1H-pyridin-2-yl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylic acid;pyrrolidine;6-[[[4-(pyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]methyl]-1H-pyridin-2-one

C49H49FN14O7S3 — CID 163494282

About ethyl 2-[(6-fluoro-2-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate;2-[(6-oxo-1H-pyridin-2-yl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylic acid;pyrrolidine;6-[[[4-(pyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]methyl]-1H-pyridin-2-one

ethyl 2-[(6-fluoro-2-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate;2-[(6-oxo-1H-pyridin-2-yl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylic acid;pyrrolidine;6-[[[4-(pyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]methyl]-1H-pyridin-2-one (PubChem CID 163494282) has the molecular formula C49H49FN14O7S3 and a molecular weight of 1061.22 g/mol. Its IUPAC name is ethyl 2-[(6-fluoro-2-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate;2-[(6-oxo-1H-pyridin-2-yl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylic acid;pyrrolidine;6-[[[4-(pyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]methyl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: ethyl 2-[(6-fluoro-2-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate;2-[(6-oxo-1H-pyridin-2-yl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylic acid;pyrrolidine;6-[[[4-(pyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]methyl]-1H-pyridin-2-one
• PubChem CID: 163494282
• Molecular Formula: C49H49FN14O7S3
• Molecular Weight: 1061.22 g/mol
• Exact Mass: 1060.31
• IUPAC Name: ethyl 2-[(6-fluoro-2-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate;2-[(6-oxo-1H-pyridin-2-yl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylic acid;pyrrolidine;6-[[[4-(pyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]methyl]-1H-pyridin-2-one
• SMILES: C1CCNC1.CCOC(=O)c1nc(NCc2cccc(F)n2)nc2ccsc12.O=C(O)c1nc(NCc2cccc(=O)[nH]2)nc2ccsc12.O=C(c1nc(NCc2cccc(=O)[nH]2)nc2ccsc12)N1CCCC1
• InChI: InChI=1S/C17H17N5O2S.C15H13FN4O2S.C13H10N4O3S.C4H9N/c23-13-5-3-4-11(19-13)10-18-17-20-12-6-9-25-15(12)14(21-17)16(24)22-7-1-2-8-22;1-2-22-14(21)12-13-10(6-7-23-13)19-15(20-12)17-8-9-4-3-5-11(16)18-9;18-9-3-1-2-7(15-9)6-14-13-16-8-4-5-21-11(8)10(17-13)12(19)20;1-2-4-5-3-1/h3-6,9H,1-2,7-8,10H2,(H,19,23)(H,18,20,21);3-7H,2,8H2,1H3,(H,17,19,20);1-5H,6H2,(H,15,18)(H,19,20)(H,14,16,17);5H,1-4H2
• InChIKey: CPIRQMIQHCDQPH-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 287.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1061.22
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-fluoro-2-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate;2-[(6-oxo-1H-pyridin-2-yl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylic acid;pyrrolidine;6-[[[4-(pyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]methyl]-1H-pyridin-2-one?

The IUPAC name of ethyl 2-[(6-fluoro-2-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate;2-[(6-oxo-1H-pyridin-2-yl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylic acid;pyrrolidine;6-[[[4-(pyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]methyl]-1H-pyridin-2-one (CID 163494282) is ethyl 2-[(6-fluoro-2-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate;2-[(6-oxo-1H-pyridin-2-yl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylic acid;pyrrolidine;6-[[[4-(pyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]methyl]-1H-pyridin-2-one.

What is the SMILES notation for ethyl 2-[(6-fluoro-2-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate;2-[(6-oxo-1H-pyridin-2-yl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylic acid;pyrrolidine;6-[[[4-(pyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]methyl]-1H-pyridin-2-one?

The canonical SMILES for ethyl 2-[(6-fluoro-2-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate;2-[(6-oxo-1H-pyridin-2-yl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylic acid;pyrrolidine;6-[[[4-(pyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]methyl]-1H-pyridin-2-one is C1CCNC1.CCOC(=O)c1nc(NCc2cccc(F)n2)nc2ccsc12.O=C(O)c1nc(NCc2cccc(=O)[nH]2)nc2ccsc12.O=C(c1nc(NCc2cccc(=O)[nH]2)nc2ccsc12)N1CCCC1.

What is the InChIKey of ethyl 2-[(6-fluoro-2-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate;2-[(6-oxo-1H-pyridin-2-yl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylic acid;pyrrolidine;6-[[[4-(pyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]methyl]-1H-pyridin-2-one?

The InChIKey is CPIRQMIQHCDQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S.C15H13FN4O2S.C13H10N4O3S.C4H9N/c23-13-5-3-4-11(19-13)10-18-17-20-12-6-9-25-15(12)14(21-17)16(24)22-7-1-2-8-22;1-2-22-14(21)12-13-10(6-7-23-13)19-15(20-12)17-8-9-4-3-5-11(16)18-9;18-9-3-1-2-7(15-9)6-14-13-16-8-4-5-21-11(8)10(17-13)12(19)20;1-2-4-5-3-1/h3-6,9H,1-2,7-8,10H2,(H,19,23)(H,18,20,21);3-7H,2,8H2,1H3,(H,17,19,20);1-5H,6H2,(H,15,18)(H,19,20)(H,14,16,17);5H,1-4H2.

What are the key properties of ethyl 2-[(6-fluoro-2-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate;2-[(6-oxo-1H-pyridin-2-yl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylic acid;pyrrolidine;6-[[[4-(pyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]methyl]-1H-pyridin-2-one?

ethyl 2-[(6-fluoro-2-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate;2-[(6-oxo-1H-pyridin-2-yl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylic acid;pyrrolidine;6-[[[4-(pyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]methyl]-1H-pyridin-2-one has a molecular weight of 1061.22 g/mol, XLogP of 7.30, 13 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(6-fluoro-2-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylate;2-[(6-oxo-1H-pyridin-2-yl)methylamino]thieno[3,2-d]pyrimidine-4-carboxylic acid;pyrrolidine;6-[[[4-(pyrrolidine-1-carbonyl)thieno[3,2-d]pyrimidin-2-yl]amino]methyl]-1H-pyridin-2-one is sourced from PubChem (CID 163494282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).