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

C26H24F3N7O4 — CID 139269315

About (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanamide (PubChem CID 139269315) has the molecular formula C26H24F3N7O4 and a molecular weight of 555.52 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-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanamide
• PubChem CID: 139269315
• Molecular Formula: C26H24F3N7O4
• Molecular Weight: 555.52 g/mol
• Exact Mass: 555.18
• 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-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanamide
• SMILES: Cc1cc(CN2C(=O)C3C(N=CN3[C@@H](C)C(=O)Nc3cccc(-c4ccc(C(F)(F)F)cc4)n3)N(C)C2=O)no1
• InChI: InChI=1S/C26H24F3N7O4/c1-14-11-18(33-40-14)12-35-24(38)21-22(34(3)25(35)39)30-13-36(21)15(2)23(37)32-20-6-4-5-19(31-20)16-7-9-17(10-8-16)26(27,28)29/h4-11,13,15,21-22H,12H2,1-3H3,(H,31,32,37)/t15-,21?,22?/m0/s1
• InChIKey: WKQKVFKCZHOXPG-NYMDZQDESA-N
• XLogP: 3.52
• TPSA: 124.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.52
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanamide (CID 139269315) is (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanamide is Cc1cc(CN2C(=O)C3C(N=CN3[C@@H](C)C(=O)Nc3cccc(-c4ccc(C(F)(F)F)cc4)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-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanamide?

The InChIKey is WKQKVFKCZHOXPG-NYMDZQDESA-N. The full InChI is InChI=1S/C26H24F3N7O4/c1-14-11-18(33-40-14)12-35-24(38)21-22(34(3)25(35)39)30-13-36(21)15(2)23(37)32-20-6-4-5-19(31-20)16-7-9-17(10-8-16)26(27,28)29/h4-11,13,15,21-22H,12H2,1-3H3,(H,31,32,37)/t15-,21?,22?/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-[4-(trifluoromethyl)phenyl]-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-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanamide has a molecular weight of 555.52 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanamide is sourced from PubChem (CID 139269315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).