2-(3-methoxy-2,6-dioxopurin-9-yl)-2-methyl-N-[4-[(4-pyridin-3-ylphenyl)methyl]-1,3-thiazol-2-yl]propanamide

C25H23N7O4S — CID 142698695

About 2-(3-methoxy-2,6-dioxopurin-9-yl)-2-methyl-N-[4-[(4-pyridin-3-ylphenyl)methyl]-1,3-thiazol-2-yl]propanamide

2-(3-methoxy-2,6-dioxopurin-9-yl)-2-methyl-N-[4-[(4-pyridin-3-ylphenyl)methyl]-1,3-thiazol-2-yl]propanamide (PubChem CID 142698695) has the molecular formula C25H23N7O4S and a molecular weight of 517.57 g/mol. Its IUPAC name is 2-(3-methoxy-2,6-dioxopurin-9-yl)-2-methyl-N-[4-[(4-pyridin-3-ylphenyl)methyl]-1,3-thiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 2-(3-methoxy-2,6-dioxopurin-9-yl)-2-methyl-N-[4-[(4-pyridin-3-ylphenyl)methyl]-1,3-thiazol-2-yl]propanamide
• PubChem CID: 142698695
• Molecular Formula: C25H23N7O4S
• Molecular Weight: 517.57 g/mol
• Exact Mass: 517.15
• IUPAC Name: 2-(3-methoxy-2,6-dioxopurin-9-yl)-2-methyl-N-[4-[(4-pyridin-3-ylphenyl)methyl]-1,3-thiazol-2-yl]propanamide
• SMILES: COn1c(=O)[nH]c(=O)c2ncn(C(C)(C)C(=O)Nc3nc(Cc4ccc(-c5cccnc5)cc4)cs3)c21
• InChI: InChI=1S/C25H23N7O4S/c1-25(2,31-14-27-19-20(33)29-24(35)32(36-3)21(19)31)22(34)30-23-28-18(13-37-23)11-15-6-8-16(9-7-15)17-5-4-10-26-12-17/h4-10,12-14H,11H2,1-3H3,(H,28,30,34)(H,29,33,35)
• InChIKey: RIIJHGCRPFAPNY-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 136.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.57
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-2,6-dioxopurin-9-yl)-2-methyl-N-[4-[(4-pyridin-3-ylphenyl)methyl]-1,3-thiazol-2-yl]propanamide?

The IUPAC name of 2-(3-methoxy-2,6-dioxopurin-9-yl)-2-methyl-N-[4-[(4-pyridin-3-ylphenyl)methyl]-1,3-thiazol-2-yl]propanamide (CID 142698695) is 2-(3-methoxy-2,6-dioxopurin-9-yl)-2-methyl-N-[4-[(4-pyridin-3-ylphenyl)methyl]-1,3-thiazol-2-yl]propanamide.

What is the SMILES notation for 2-(3-methoxy-2,6-dioxopurin-9-yl)-2-methyl-N-[4-[(4-pyridin-3-ylphenyl)methyl]-1,3-thiazol-2-yl]propanamide?

The canonical SMILES for 2-(3-methoxy-2,6-dioxopurin-9-yl)-2-methyl-N-[4-[(4-pyridin-3-ylphenyl)methyl]-1,3-thiazol-2-yl]propanamide is COn1c(=O)[nH]c(=O)c2ncn(C(C)(C)C(=O)Nc3nc(Cc4ccc(-c5cccnc5)cc4)cs3)c21.

What is the InChIKey of 2-(3-methoxy-2,6-dioxopurin-9-yl)-2-methyl-N-[4-[(4-pyridin-3-ylphenyl)methyl]-1,3-thiazol-2-yl]propanamide?

The InChIKey is RIIJHGCRPFAPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O4S/c1-25(2,31-14-27-19-20(33)29-24(35)32(36-3)21(19)31)22(34)30-23-28-18(13-37-23)11-15-6-8-16(9-7-15)17-5-4-10-26-12-17/h4-10,12-14H,11H2,1-3H3,(H,28,30,34)(H,29,33,35).

What are the key properties of 2-(3-methoxy-2,6-dioxopurin-9-yl)-2-methyl-N-[4-[(4-pyridin-3-ylphenyl)methyl]-1,3-thiazol-2-yl]propanamide?

2-(3-methoxy-2,6-dioxopurin-9-yl)-2-methyl-N-[4-[(4-pyridin-3-ylphenyl)methyl]-1,3-thiazol-2-yl]propanamide has a molecular weight of 517.57 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methoxy-2,6-dioxopurin-9-yl)-2-methyl-N-[4-[(4-pyridin-3-ylphenyl)methyl]-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 142698695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).