2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide;sulfuric acid

C23H26FN7O7S2 — CID 46829855

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide;sulfuric acid

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide;sulfuric acid (PubChem CID 46829855) has the molecular formula C23H26FN7O7S2 and a molecular weight of 595.64 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide;sulfuric acid.

Molecular Properties

• Compound Name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide;sulfuric acid
• PubChem CID: 46829855
• Molecular Formula: C23H26FN7O7S2
• Molecular Weight: 595.64 g/mol
• Exact Mass: 595.13
• IUPAC Name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide;sulfuric acid
• SMILES: C[C@H]1CCCN1c1ccc(-c2csc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cc1F.O=S(=O)(O)O
• InChI: InChI=1S/C23H24FN7O3S.H2O4S/c1-13-5-4-8-31(13)17-7-6-14(9-15(17)24)16-11-35-22(26-16)27-18(32)10-30-12-25-20-19(30)21(33)29(3)23(34)28(20)2;1-5(2,3)4/h6-7,9,11-13H,4-5,8,10H2,1-3H3,(H,26,27,32);(H2,1,2,3,4)/t13-;/m0./s1
• InChIKey: CQJBQMGKQSRTKB-ZOWNYOTGSA-N
• XLogP: 1.67
• TPSA: 181.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.64
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide;sulfuric acid?

The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide;sulfuric acid (CID 46829855) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide;sulfuric acid.

What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide;sulfuric acid?

The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide;sulfuric acid is C[C@H]1CCCN1c1ccc(-c2csc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cc1F.O=S(=O)(O)O.

What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide;sulfuric acid?

The InChIKey is CQJBQMGKQSRTKB-ZOWNYOTGSA-N. The full InChI is InChI=1S/C23H24FN7O3S.H2O4S/c1-13-5-4-8-31(13)17-7-6-14(9-15(17)24)16-11-35-22(26-16)27-18(32)10-30-12-25-20-19(30)21(33)29(3)23(34)28(20)2;1-5(2,3)4/h6-7,9,11-13H,4-5,8,10H2,1-3H3,(H,26,27,32);(H2,1,2,3,4)/t13-;/m0./s1.

What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide;sulfuric acid?

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide;sulfuric acid has a molecular weight of 595.64 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide;sulfuric acid is sourced from PubChem (CID 46829855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).