3-(bromomethyl)-5-methyl-1,2-oxazole;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide

C50H43BrF6N16O8 — CID 157380584

About 3-(bromomethyl)-5-methyl-1,2-oxazole;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide

3-(bromomethyl)-5-methyl-1,2-oxazole;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide (PubChem CID 157380584) has the molecular formula C50H43BrF6N16O8 and a molecular weight of 1189.89 g/mol. Its IUPAC name is 3-(bromomethyl)-5-methyl-1,2-oxazole;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide.

Molecular Properties

• Compound Name: 3-(bromomethyl)-5-methyl-1,2-oxazole;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide
• PubChem CID: 157380584
• Molecular Formula: C50H43BrF6N16O8
• Molecular Weight: 1189.89 g/mol
• Exact Mass: 1188.25
• IUPAC Name: 3-(bromomethyl)-5-methyl-1,2-oxazole;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide
• SMILES: C[C@@H](C(=O)Nc1cccc(-c2ccc(C(F)(F)F)nc2)n1)n1cnc2c1c(=O)[nH]c(=O)n2C.Cc1cc(CBr)no1.Cc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3cccc(-c4ccc(C(F)(F)F)nc4)n3)n(C)c2=O)no1
• InChI: InChI=1S/C25H21F3N8O4.C20H16F3N7O3.C5H6BrNO/c1-13-9-16(33-40-13)11-35-23(38)20-21(34(3)24(35)39)30-12-36(20)14(2)22(37)32-19-6-4-5-17(31-19)15-7-8-18(29-10-15)25(26,27)28;1-10(30-9-25-16-15(30)18(32)28-19(33)29(16)2)17(31)27-14-5-3-4-12(26-14)11-6-7-13(24-8-11)20(21,22)23;1-4-2-5(3-6)7-8-4/h4-10,12,14H,11H2,1-3H3,(H,31,32,37);3-10H,1-2H3,(H,26,27,31)(H,28,32,33);2H,3H2,1H3/t14-;10-;/m00./s1
• InChIKey: BKVJQODFQMUDIH-YOXOOFMUSA-N
• XLogP: 6.89
• TPSA: 296.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1189.89
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-methyl-1,2-oxazole;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?

The IUPAC name of 3-(bromomethyl)-5-methyl-1,2-oxazole;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide (CID 157380584) is 3-(bromomethyl)-5-methyl-1,2-oxazole;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide.

What is the SMILES notation for 3-(bromomethyl)-5-methyl-1,2-oxazole;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?

The canonical SMILES for 3-(bromomethyl)-5-methyl-1,2-oxazole;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide is C[C@@H](C(=O)Nc1cccc(-c2ccc(C(F)(F)F)nc2)n1)n1cnc2c1c(=O)[nH]c(=O)n2C.Cc1cc(CBr)no1.Cc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3cccc(-c4ccc(C(F)(F)F)nc4)n3)n(C)c2=O)no1.

What is the InChIKey of 3-(bromomethyl)-5-methyl-1,2-oxazole;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?

The InChIKey is BKVJQODFQMUDIH-YOXOOFMUSA-N. The full InChI is InChI=1S/C25H21F3N8O4.C20H16F3N7O3.C5H6BrNO/c1-13-9-16(33-40-13)11-35-23(38)20-21(34(3)24(35)39)30-12-36(20)14(2)22(37)32-19-6-4-5-17(31-19)15-7-8-18(29-10-15)25(26,27)28;1-10(30-9-25-16-15(30)18(32)28-19(33)29(16)2)17(31)27-14-5-3-4-12(26-14)11-6-7-13(24-8-11)20(21,22)23;1-4-2-5(3-6)7-8-4/h4-10,12,14H,11H2,1-3H3,(H,31,32,37);3-10H,1-2H3,(H,26,27,31)(H,28,32,33);2H,3H2,1H3/t14-;10-;/m00./s1.

What are the key properties of 3-(bromomethyl)-5-methyl-1,2-oxazole;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide?

3-(bromomethyl)-5-methyl-1,2-oxazole;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide has a molecular weight of 1189.89 g/mol, XLogP of 6.89, 11 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(bromomethyl)-5-methyl-1,2-oxazole;(2S)-2-(3-methyl-2,6-dioxopurin-7-yl)-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propanamide is sourced from PubChem (CID 157380584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).