(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)-3-pyridinyl]pyrazin-2-yl]propanamide

C24H22F3N9O4 — CID 139269347

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)-3-pyridinyl]pyrazin-2-yl]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)-3-pyridinyl]pyrazin-2-yl]propanamide (PubChem CID 139269347) has the molecular formula C24H22F3N9O4 and a molecular weight of 557.49 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)-3-pyridinyl]pyrazin-2-yl]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)-3-pyridinyl]pyrazin-2-yl]propanamide
• PubChem CID: 139269347
• Molecular Formula: C24H22F3N9O4
• Molecular Weight: 557.49 g/mol
• Exact Mass: 557.17
• 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)-3-pyridinyl]pyrazin-2-yl]propanamide
• SMILES: Cc1cc(CN2C(=O)C3C(N=CN3[C@@H](C)C(=O)Nc3cncc(-c4cncc(C(F)(F)F)c4)n3)N(C)C2=O)no1
• InChI: InChI=1S/C24H22F3N9O4/c1-12-4-16(33-40-12)10-35-22(38)19-20(34(3)23(35)39)30-11-36(19)13(2)21(37)32-18-9-29-8-17(31-18)14-5-15(7-28-6-14)24(25,26)27/h4-9,11,13,19-20H,10H2,1-3H3,(H,31,32,37)/t13-,19?,20?/m0/s1
• InChIKey: APWHSVYNWXQHFF-LJLKPOLSSA-N
• XLogP: 2.31
• TPSA: 150.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.49
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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)-3-pyridinyl]pyrazin-2-yl]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)-3-pyridinyl]pyrazin-2-yl]propanamide (CID 139269347) 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)-3-pyridinyl]pyrazin-2-yl]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)-3-pyridinyl]pyrazin-2-yl]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)-3-pyridinyl]pyrazin-2-yl]propanamide is Cc1cc(CN2C(=O)C3C(N=CN3[C@@H](C)C(=O)Nc3cncc(-c4cncc(C(F)(F)F)c4)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)-3-pyridinyl]pyrazin-2-yl]propanamide?

The InChIKey is APWHSVYNWXQHFF-LJLKPOLSSA-N. The full InChI is InChI=1S/C24H22F3N9O4/c1-12-4-16(33-40-12)10-35-22(38)19-20(34(3)23(35)39)30-11-36(19)13(2)21(37)32-18-9-29-8-17(31-18)14-5-15(7-28-6-14)24(25,26)27/h4-9,11,13,19-20H,10H2,1-3H3,(H,31,32,37)/t13-,19?,20?/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)-3-pyridinyl]pyrazin-2-yl]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)-3-pyridinyl]pyrazin-2-yl]propanamide has a molecular weight of 557.49 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 10 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)-3-pyridinyl]pyrazin-2-yl]propanamide is sourced from PubChem (CID 139269347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).