N-[4-[3-(1,7-dimethyl-8-methylsulfinyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-6-(trifluoromethyl)-2-pyridinyl]cyclopropanecarboxamide

C21H19F3N6O4S — CID 146283027

About N-[4-[3-(1,7-dimethyl-8-methylsulfinyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-6-(trifluoromethyl)-2-pyridinyl]cyclopropanecarboxamide

N-[4-[3-(1,7-dimethyl-8-methylsulfinyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-6-(trifluoromethyl)-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 146283027) has the molecular formula C21H19F3N6O4S and a molecular weight of 508.48 g/mol. Its IUPAC name is N-[4-[3-(1,7-dimethyl-8-methylsulfinyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-6-(trifluoromethyl)-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[3-(1,7-dimethyl-8-methylsulfinyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-6-(trifluoromethyl)-2-pyridinyl]cyclopropanecarboxamide
• PubChem CID: 146283027
• Molecular Formula: C21H19F3N6O4S
• Molecular Weight: 508.48 g/mol
• Exact Mass: 508.11
• IUPAC Name: N-[4-[3-(1,7-dimethyl-8-methylsulfinyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-6-(trifluoromethyl)-2-pyridinyl]cyclopropanecarboxamide
• SMILES: Cn1c(=O)c2c(nc(S(C)=O)n2C)n(CC#Cc2cc(NC(=O)C3CC3)nc(C(F)(F)F)c2)c1=O
• InChI: InChI=1S/C21H19F3N6O4S/c1-28-15-16(27-19(28)35(3)34)30(20(33)29(2)18(15)32)8-4-5-11-9-13(21(22,23)24)25-14(10-11)26-17(31)12-6-7-12/h9-10,12H,6-8H2,1-3H3,(H,25,26,31)
• InChIKey: JCXIIZWMEPONRA-UHFFFAOYSA-N
• XLogP: 0.99
• TPSA: 120.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.48
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(1,7-dimethyl-8-methylsulfinyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-6-(trifluoromethyl)-2-pyridinyl]cyclopropanecarboxamide?

The IUPAC name of N-[4-[3-(1,7-dimethyl-8-methylsulfinyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-6-(trifluoromethyl)-2-pyridinyl]cyclopropanecarboxamide (CID 146283027) is N-[4-[3-(1,7-dimethyl-8-methylsulfinyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-6-(trifluoromethyl)-2-pyridinyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-[3-(1,7-dimethyl-8-methylsulfinyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-6-(trifluoromethyl)-2-pyridinyl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-[3-(1,7-dimethyl-8-methylsulfinyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-6-(trifluoromethyl)-2-pyridinyl]cyclopropanecarboxamide is Cn1c(=O)c2c(nc(S(C)=O)n2C)n(CC#Cc2cc(NC(=O)C3CC3)nc(C(F)(F)F)c2)c1=O.

What is the InChIKey of N-[4-[3-(1,7-dimethyl-8-methylsulfinyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-6-(trifluoromethyl)-2-pyridinyl]cyclopropanecarboxamide?

The InChIKey is JCXIIZWMEPONRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O4S/c1-28-15-16(27-19(28)35(3)34)30(20(33)29(2)18(15)32)8-4-5-11-9-13(21(22,23)24)25-14(10-11)26-17(31)12-6-7-12/h9-10,12H,6-8H2,1-3H3,(H,25,26,31).

What are the key properties of N-[4-[3-(1,7-dimethyl-8-methylsulfinyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-6-(trifluoromethyl)-2-pyridinyl]cyclopropanecarboxamide?

N-[4-[3-(1,7-dimethyl-8-methylsulfinyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-6-(trifluoromethyl)-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 508.48 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(1,7-dimethyl-8-methylsulfinyl-2,6-dioxopurin-3-yl)prop-1-ynyl]-6-(trifluoromethyl)-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 146283027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).