1-[3-methyl-1-[(4-methyl-1-oxidoazet-1-ium-2-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]cyclopropane-1-carboxamide

C25H20F3N9O4 — CID 162575202

About 1-[3-methyl-1-[(4-methyl-1-oxidoazet-1-ium-2-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]cyclopropane-1-carboxamide

1-[3-methyl-1-[(4-methyl-1-oxidoazet-1-ium-2-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]cyclopropane-1-carboxamide (PubChem CID 162575202) has the molecular formula C25H20F3N9O4 and a molecular weight of 567.49 g/mol. Its IUPAC name is 1-[3-methyl-1-[(4-methyl-1-oxidoazet-1-ium-2-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[3-methyl-1-[(4-methyl-1-oxidoazet-1-ium-2-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]cyclopropane-1-carboxamide
• PubChem CID: 162575202
• Molecular Formula: C25H20F3N9O4
• Molecular Weight: 567.49 g/mol
• Exact Mass: 567.16
• IUPAC Name: 1-[3-methyl-1-[(4-methyl-1-oxidoazet-1-ium-2-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]cyclopropane-1-carboxamide
• SMILES: CC1=CC(Cn2c(=O)c3c(ncn3C3(C(=O)Nc4cncc(-c5ccc(C(F)(F)F)nc5)n4)CC3)n(C)c2=O)=[N+]1[O-]
• InChI: InChI=1S/C25H20F3N9O4/c1-13-7-15(37(13)41)11-35-21(38)19-20(34(2)23(35)40)31-12-36(19)24(5-6-24)22(39)33-18-10-29-9-16(32-18)14-3-4-17(30-8-14)25(26,27)28/h3-4,7-10,12H,5-6,11H2,1-2H3,(H,32,33,39)
• InChIKey: AINVAVSLWXZYKG-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 155.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.49
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-1-[(4-methyl-1-oxidoazet-1-ium-2-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]cyclopropane-1-carboxamide?

The IUPAC name of 1-[3-methyl-1-[(4-methyl-1-oxidoazet-1-ium-2-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]cyclopropane-1-carboxamide (CID 162575202) is 1-[3-methyl-1-[(4-methyl-1-oxidoazet-1-ium-2-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-[3-methyl-1-[(4-methyl-1-oxidoazet-1-ium-2-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-[3-methyl-1-[(4-methyl-1-oxidoazet-1-ium-2-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]cyclopropane-1-carboxamide is CC1=CC(Cn2c(=O)c3c(ncn3C3(C(=O)Nc4cncc(-c5ccc(C(F)(F)F)nc5)n4)CC3)n(C)c2=O)=[N+]1[O-].

What is the InChIKey of 1-[3-methyl-1-[(4-methyl-1-oxidoazet-1-ium-2-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]cyclopropane-1-carboxamide?

The InChIKey is AINVAVSLWXZYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N9O4/c1-13-7-15(37(13)41)11-35-21(38)19-20(34(2)23(35)40)31-12-36(19)24(5-6-24)22(39)33-18-10-29-9-16(32-18)14-3-4-17(30-8-14)25(26,27)28/h3-4,7-10,12H,5-6,11H2,1-2H3,(H,32,33,39).

What are the key properties of 1-[3-methyl-1-[(4-methyl-1-oxidoazet-1-ium-2-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]cyclopropane-1-carboxamide?

1-[3-methyl-1-[(4-methyl-1-oxidoazet-1-ium-2-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]cyclopropane-1-carboxamide has a molecular weight of 567.49 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-methyl-1-[(4-methyl-1-oxidoazet-1-ium-2-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 162575202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).