2-[6-methyl-4-[2-methyl-2-[2-(3-methyl-2-pyridinyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]propyl]-2-pyridinyl]-6-[2-methyl-4-[2-methyl-6-(4-oxo-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)-4-pyridinyl]butan-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one

C48H47N9O3S3 — CID 142506769

About 2-[6-methyl-4-[2-methyl-2-[2-(3-methyl-2-pyridinyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]propyl]-2-pyridinyl]-6-[2-methyl-4-[2-methyl-6-(4-oxo-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)-4-pyridinyl]butan-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one

2-[6-methyl-4-[2-methyl-2-[2-(3-methyl-2-pyridinyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]propyl]-2-pyridinyl]-6-[2-methyl-4-[2-methyl-6-(4-oxo-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)-4-pyridinyl]butan-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 142506769) has the molecular formula C48H47N9O3S3 and a molecular weight of 894.16 g/mol. Its IUPAC name is 2-[6-methyl-4-[2-methyl-2-[2-(3-methyl-2-pyridinyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]propyl]-2-pyridinyl]-6-[2-methyl-4-[2-methyl-6-(4-oxo-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)-4-pyridinyl]butan-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[6-methyl-4-[2-methyl-2-[2-(3-methyl-2-pyridinyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]propyl]-2-pyridinyl]-6-[2-methyl-4-[2-methyl-6-(4-oxo-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)-4-pyridinyl]butan-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 142506769
• Molecular Formula: C48H47N9O3S3
• Molecular Weight: 894.16 g/mol
• Exact Mass: 893.30
• IUPAC Name: 2-[6-methyl-4-[2-methyl-2-[2-(3-methyl-2-pyridinyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]propyl]-2-pyridinyl]-6-[2-methyl-4-[2-methyl-6-(4-oxo-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)-4-pyridinyl]butan-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: Cc1cc(CC(C)(C)c2cc3c(=O)[nH]c(-c4ncccc4C)nc3s2)cc(-c2nc3sc(C(C)(C)CCc4cc(C)nc(-c5nc6scc(C(C)C)c6c(=O)[nH]5)c4)cc3c(=O)[nH]2)n1
• InChI: InChI=1S/C48H47N9O3S3/c1-23(2)31-22-61-46-36(31)43(60)53-39(56-46)32-17-27(15-25(4)50-32)12-13-47(6,7)34-19-29-41(58)52-38(55-44(29)62-34)33-18-28(16-26(5)51-33)21-48(8,9)35-20-30-42(59)54-40(57-45(30)63-35)37-24(3)11-10-14-49-37/h10-11,14-20,22-23H,12-13,21H2,1-9H3,(H,52,55,58)(H,53,56,60)(H,54,57,59)
• InChIKey: ZLXYBVZRPNZLDT-UHFFFAOYSA-N
• XLogP: 10.25
• TPSA: 175.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.16
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-4-[2-methyl-2-[2-(3-methyl-2-pyridinyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]propyl]-2-pyridinyl]-6-[2-methyl-4-[2-methyl-6-(4-oxo-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)-4-pyridinyl]butan-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[6-methyl-4-[2-methyl-2-[2-(3-methyl-2-pyridinyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]propyl]-2-pyridinyl]-6-[2-methyl-4-[2-methyl-6-(4-oxo-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)-4-pyridinyl]butan-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 142506769) is 2-[6-methyl-4-[2-methyl-2-[2-(3-methyl-2-pyridinyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]propyl]-2-pyridinyl]-6-[2-methyl-4-[2-methyl-6-(4-oxo-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)-4-pyridinyl]butan-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[6-methyl-4-[2-methyl-2-[2-(3-methyl-2-pyridinyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]propyl]-2-pyridinyl]-6-[2-methyl-4-[2-methyl-6-(4-oxo-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)-4-pyridinyl]butan-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[6-methyl-4-[2-methyl-2-[2-(3-methyl-2-pyridinyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]propyl]-2-pyridinyl]-6-[2-methyl-4-[2-methyl-6-(4-oxo-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)-4-pyridinyl]butan-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1cc(CC(C)(C)c2cc3c(=O)[nH]c(-c4ncccc4C)nc3s2)cc(-c2nc3sc(C(C)(C)CCc4cc(C)nc(-c5nc6scc(C(C)C)c6c(=O)[nH]5)c4)cc3c(=O)[nH]2)n1.

What is the InChIKey of 2-[6-methyl-4-[2-methyl-2-[2-(3-methyl-2-pyridinyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]propyl]-2-pyridinyl]-6-[2-methyl-4-[2-methyl-6-(4-oxo-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)-4-pyridinyl]butan-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one?

The InChIKey is ZLXYBVZRPNZLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H47N9O3S3/c1-23(2)31-22-61-46-36(31)43(60)53-39(56-46)32-17-27(15-25(4)50-32)12-13-47(6,7)34-19-29-41(58)52-38(55-44(29)62-34)33-18-28(16-26(5)51-33)21-48(8,9)35-20-30-42(59)54-40(57-45(30)63-35)37-24(3)11-10-14-49-37/h10-11,14-20,22-23H,12-13,21H2,1-9H3,(H,52,55,58)(H,53,56,60)(H,54,57,59).

What are the key properties of 2-[6-methyl-4-[2-methyl-2-[2-(3-methyl-2-pyridinyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]propyl]-2-pyridinyl]-6-[2-methyl-4-[2-methyl-6-(4-oxo-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)-4-pyridinyl]butan-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one?

2-[6-methyl-4-[2-methyl-2-[2-(3-methyl-2-pyridinyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]propyl]-2-pyridinyl]-6-[2-methyl-4-[2-methyl-6-(4-oxo-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)-4-pyridinyl]butan-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 894.16 g/mol, XLogP of 10.25, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-methyl-4-[2-methyl-2-[2-(3-methyl-2-pyridinyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]propyl]-2-pyridinyl]-6-[2-methyl-4-[2-methyl-6-(4-oxo-5-propan-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)-4-pyridinyl]butan-2-yl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 142506769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).