N-[6-[[4-[(methoxyamino)carbamoyl]-N-(2,2,2-trifluoroacetyl)anilino]methyl]-4-oxo-3H-pteridin-2-yl]-2-methylpropanamide

C21H21F3N8O5 — CID 137141029

About N-[6-[[4-[(methoxyamino)carbamoyl]-N-(2,2,2-trifluoroacetyl)anilino]methyl]-4-oxo-3H-pteridin-2-yl]-2-methylpropanamide

N-[6-[[4-[(methoxyamino)carbamoyl]-N-(2,2,2-trifluoroacetyl)anilino]methyl]-4-oxo-3H-pteridin-2-yl]-2-methylpropanamide (PubChem CID 137141029) has the molecular formula C21H21F3N8O5 and a molecular weight of 522.44 g/mol. Its IUPAC name is N-[6-[[4-[(methoxyamino)carbamoyl]-N-(2,2,2-trifluoroacetyl)anilino]methyl]-4-oxo-3H-pteridin-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[6-[[4-[(methoxyamino)carbamoyl]-N-(2,2,2-trifluoroacetyl)anilino]methyl]-4-oxo-3H-pteridin-2-yl]-2-methylpropanamide
• PubChem CID: 137141029
• Molecular Formula: C21H21F3N8O5
• Molecular Weight: 522.44 g/mol
• Exact Mass: 522.16
• IUPAC Name: N-[6-[[4-[(methoxyamino)carbamoyl]-N-(2,2,2-trifluoroacetyl)anilino]methyl]-4-oxo-3H-pteridin-2-yl]-2-methylpropanamide
• SMILES: CONNC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C21H21F3N8O5/c1-10(2)16(33)28-20-27-15-14(18(35)29-20)26-12(8-25-15)9-32(19(36)21(22,23)24)13-6-4-11(5-7-13)17(34)30-31-37-3/h4-8,10,31H,9H2,1-3H3,(H,30,34)(H2,25,27,28,29,33,35)
• InChIKey: CUGMKJVGGRPAOP-UHFFFAOYSA-N
• XLogP: 1.20
• TPSA: 171.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.44
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[[4-[(methoxyamino)carbamoyl]-N-(2,2,2-trifluoroacetyl)anilino]methyl]-4-oxo-3H-pteridin-2-yl]-2-methylpropanamide?

The IUPAC name of N-[6-[[4-[(methoxyamino)carbamoyl]-N-(2,2,2-trifluoroacetyl)anilino]methyl]-4-oxo-3H-pteridin-2-yl]-2-methylpropanamide (CID 137141029) is N-[6-[[4-[(methoxyamino)carbamoyl]-N-(2,2,2-trifluoroacetyl)anilino]methyl]-4-oxo-3H-pteridin-2-yl]-2-methylpropanamide.

What is the SMILES notation for N-[6-[[4-[(methoxyamino)carbamoyl]-N-(2,2,2-trifluoroacetyl)anilino]methyl]-4-oxo-3H-pteridin-2-yl]-2-methylpropanamide?

The canonical SMILES for N-[6-[[4-[(methoxyamino)carbamoyl]-N-(2,2,2-trifluoroacetyl)anilino]methyl]-4-oxo-3H-pteridin-2-yl]-2-methylpropanamide is CONNC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.

What is the InChIKey of N-[6-[[4-[(methoxyamino)carbamoyl]-N-(2,2,2-trifluoroacetyl)anilino]methyl]-4-oxo-3H-pteridin-2-yl]-2-methylpropanamide?

The InChIKey is CUGMKJVGGRPAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N8O5/c1-10(2)16(33)28-20-27-15-14(18(35)29-20)26-12(8-25-15)9-32(19(36)21(22,23)24)13-6-4-11(5-7-13)17(34)30-31-37-3/h4-8,10,31H,9H2,1-3H3,(H,30,34)(H2,25,27,28,29,33,35).

What are the key properties of N-[6-[[4-[(methoxyamino)carbamoyl]-N-(2,2,2-trifluoroacetyl)anilino]methyl]-4-oxo-3H-pteridin-2-yl]-2-methylpropanamide?

N-[6-[[4-[(methoxyamino)carbamoyl]-N-(2,2,2-trifluoroacetyl)anilino]methyl]-4-oxo-3H-pteridin-2-yl]-2-methylpropanamide has a molecular weight of 522.44 g/mol, XLogP of 1.20, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[4-[(methoxyamino)carbamoyl]-N-(2,2,2-trifluoroacetyl)anilino]methyl]-4-oxo-3H-pteridin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 137141029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).