2-[5-[azetidin-3-yl-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]-2-pyridinyl]-N-[(5-methoxy-6-oxo-1H-pyrimidin-2-yl)methyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide

C33H26N10O5S2 — CID 142506596

About 2-[5-[azetidin-3-yl-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]-2-pyridinyl]-N-[(5-methoxy-6-oxo-1H-pyrimidin-2-yl)methyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide

2-[5-[azetidin-3-yl-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]-2-pyridinyl]-N-[(5-methoxy-6-oxo-1H-pyrimidin-2-yl)methyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 142506596) has the molecular formula C33H26N10O5S2 and a molecular weight of 706.77 g/mol. Its IUPAC name is 2-[5-[azetidin-3-yl-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]-2-pyridinyl]-N-[(5-methoxy-6-oxo-1H-pyrimidin-2-yl)methyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 2-[5-[azetidin-3-yl-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]-2-pyridinyl]-N-[(5-methoxy-6-oxo-1H-pyrimidin-2-yl)methyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 142506596
• Molecular Formula: C33H26N10O5S2
• Molecular Weight: 706.77 g/mol
• Exact Mass: 706.15
• IUPAC Name: 2-[5-[azetidin-3-yl-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]-2-pyridinyl]-N-[(5-methoxy-6-oxo-1H-pyrimidin-2-yl)methyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide
• SMILES: COc1cnc(CNC(=O)c2csc3c(=O)[nH]c(-c4ccc(C(c5csc6c(=O)[nH]c(-c7ccccn7)nc56)C5CNC5)cn4)nc23)[nH]c1=O
• InChI: InChI=1S/C33H26N10O5S2/c1-48-21-11-37-22(39-31(21)45)12-38-30(44)18-14-50-27-25(18)41-29(43-33(27)47)20-6-5-15(10-36-20)23(16-8-34-9-16)17-13-49-26-24(17)40-28(42-32(26)46)19-4-2-3-7-35-19/h2-7,10-11,13-14,16,23,34H,8-9,12H2,1H3,(H,38,44)(H,37,39,45)(H,40,42,46)(H,41,43,47)
• InChIKey: CRVWWTRCAWWAHE-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 213.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.77
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[5-[azetidin-3-yl-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]-2-pyridinyl]-N-[(5-methoxy-6-oxo-1H-pyrimidin-2-yl)methyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of 2-[5-[azetidin-3-yl-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]-2-pyridinyl]-N-[(5-methoxy-6-oxo-1H-pyrimidin-2-yl)methyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide (CID 142506596) is 2-[5-[azetidin-3-yl-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]-2-pyridinyl]-N-[(5-methoxy-6-oxo-1H-pyrimidin-2-yl)methyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 2-[5-[azetidin-3-yl-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]-2-pyridinyl]-N-[(5-methoxy-6-oxo-1H-pyrimidin-2-yl)methyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for 2-[5-[azetidin-3-yl-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]-2-pyridinyl]-N-[(5-methoxy-6-oxo-1H-pyrimidin-2-yl)methyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide is COc1cnc(CNC(=O)c2csc3c(=O)[nH]c(-c4ccc(C(c5csc6c(=O)[nH]c(-c7ccccn7)nc56)C5CNC5)cn4)nc23)[nH]c1=O.

What is the InChIKey of 2-[5-[azetidin-3-yl-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]-2-pyridinyl]-N-[(5-methoxy-6-oxo-1H-pyrimidin-2-yl)methyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide?

The InChIKey is CRVWWTRCAWWAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N10O5S2/c1-48-21-11-37-22(39-31(21)45)12-38-30(44)18-14-50-27-25(18)41-29(43-33(27)47)20-6-5-15(10-36-20)23(16-8-34-9-16)17-13-49-26-24(17)40-28(42-32(26)46)19-4-2-3-7-35-19/h2-7,10-11,13-14,16,23,34H,8-9,12H2,1H3,(H,38,44)(H,37,39,45)(H,40,42,46)(H,41,43,47).

What are the key properties of 2-[5-[azetidin-3-yl-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]-2-pyridinyl]-N-[(5-methoxy-6-oxo-1H-pyrimidin-2-yl)methyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide?

2-[5-[azetidin-3-yl-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]-2-pyridinyl]-N-[(5-methoxy-6-oxo-1H-pyrimidin-2-yl)methyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 706.77 g/mol, XLogP of 2.78, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[azetidin-3-yl-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)methyl]-2-pyridinyl]-N-[(5-methoxy-6-oxo-1H-pyrimidin-2-yl)methyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 142506596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).