(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]propanamide

C22H20F3N9O5 — CID 139269370

About (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]propanamide

(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]propanamide (PubChem CID 139269370) has the molecular formula C22H20F3N9O5 and a molecular weight of 547.45 g/mol. Its IUPAC name is (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]propanamide
• PubChem CID: 139269370
• Molecular Formula: C22H20F3N9O5
• Molecular Weight: 547.45 g/mol
• Exact Mass: 547.15
• IUPAC Name: (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]propanamide
• SMILES: Cc1cc(CN2C(=O)C3C(N=CN3[C@@H](C)C(=O)Nc3cccc(-c4noc(C(F)(F)F)n4)n3)N(C)C2=O)no1
• InChI: InChI=1S/C22H20F3N9O5/c1-10-7-12(30-38-10)8-33-19(36)15-17(32(3)21(33)37)26-9-34(15)11(2)18(35)28-14-6-4-5-13(27-14)16-29-20(39-31-16)22(23,24)25/h4-7,9,11,15,17H,8H2,1-3H3,(H,27,28,35)/t11-,15?,17?/m0/s1
• InChIKey: UPBOJRMNFXSNHT-OGJQHXJOSA-N
• XLogP: 1.91
• TPSA: 163.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.45
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]propanamide?

The IUPAC name of (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]propanamide (CID 139269370) is (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]propanamide.

What is the SMILES notation for (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]propanamide?

The canonical SMILES for (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]propanamide is Cc1cc(CN2C(=O)C3C(N=CN3[C@@H](C)C(=O)Nc3cccc(-c4noc(C(F)(F)F)n4)n3)N(C)C2=O)no1.

What is the InChIKey of (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]propanamide?

The InChIKey is UPBOJRMNFXSNHT-OGJQHXJOSA-N. The full InChI is InChI=1S/C22H20F3N9O5/c1-10-7-12(30-38-10)8-33-19(36)15-17(32(3)21(33)37)26-9-34(15)11(2)18(35)28-14-6-4-5-13(27-14)16-29-20(39-31-16)22(23,24)25/h4-7,9,11,15,17H,8H2,1-3H3,(H,27,28,35)/t11-,15?,17?/m0/s1.

What are the key properties of (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]propanamide?

(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]propanamide has a molecular weight of 547.45 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]propanamide is sourced from PubChem (CID 139269370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).