N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-5-[(2-methoxyacetyl)amino]phenyl]cyclopropanecarboxamide

C24H26N6O7S — CID 146282966

About N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-5-[(2-methoxyacetyl)amino]phenyl]cyclopropanecarboxamide

N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-5-[(2-methoxyacetyl)amino]phenyl]cyclopropanecarboxamide (PubChem CID 146282966) has the molecular formula C24H26N6O7S and a molecular weight of 542.57 g/mol. Its IUPAC name is N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-5-[(2-methoxyacetyl)amino]phenyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-5-[(2-methoxyacetyl)amino]phenyl]cyclopropanecarboxamide
• PubChem CID: 146282966
• Molecular Formula: C24H26N6O7S
• Molecular Weight: 542.57 g/mol
• Exact Mass: 542.16
• IUPAC Name: N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-5-[(2-methoxyacetyl)amino]phenyl]cyclopropanecarboxamide
• SMILES: COCC(=O)Nc1cc(C#CCn2c(=O)n(C)c(=O)c3c2nc(S(C)(=O)=O)n3C)cc(NC(=O)C2CC2)c1
• InChI: InChI=1S/C24H26N6O7S/c1-28-19-20(27-23(28)38(4,35)36)30(24(34)29(2)22(19)33)9-5-6-14-10-16(25-18(31)13-37-3)12-17(11-14)26-21(32)15-7-8-15/h10-12,15H,7-9,13H2,1-4H3,(H,25,31)(H,26,32)
• InChIKey: WVPGEKAZDCUMNP-UHFFFAOYSA-N
• XLogP: -0.18
• TPSA: 163.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.57
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-5-[(2-methoxyacetyl)amino]phenyl]cyclopropanecarboxamide?

The IUPAC name of N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-5-[(2-methoxyacetyl)amino]phenyl]cyclopropanecarboxamide (CID 146282966) is N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-5-[(2-methoxyacetyl)amino]phenyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-5-[(2-methoxyacetyl)amino]phenyl]cyclopropanecarboxamide?

The canonical SMILES for N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-5-[(2-methoxyacetyl)amino]phenyl]cyclopropanecarboxamide is COCC(=O)Nc1cc(C#CCn2c(=O)n(C)c(=O)c3c2nc(S(C)(=O)=O)n3C)cc(NC(=O)C2CC2)c1.

What is the InChIKey of N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-5-[(2-methoxyacetyl)amino]phenyl]cyclopropanecarboxamide?

The InChIKey is WVPGEKAZDCUMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O7S/c1-28-19-20(27-23(28)38(4,35)36)30(24(34)29(2)22(19)33)9-5-6-14-10-16(25-18(31)13-37-3)12-17(11-14)26-21(32)15-7-8-15/h10-12,15H,7-9,13H2,1-4H3,(H,25,31)(H,26,32).

What are the key properties of N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-5-[(2-methoxyacetyl)amino]phenyl]cyclopropanecarboxamide?

N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-5-[(2-methoxyacetyl)amino]phenyl]cyclopropanecarboxamide has a molecular weight of 542.57 g/mol, XLogP of -0.18, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(1,7-dimethyl-8-methylsulfonyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-5-[(2-methoxyacetyl)amino]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 146282966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).