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

C23H21F3N10O4 — CID 139269313

About (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]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-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide (PubChem CID 139269313) has the molecular formula C23H21F3N10O4 and a molecular weight of 558.48 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-[2-(trifluoromethyl)pyrimidin-5-yl]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-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide
• PubChem CID: 139269313
• Molecular Formula: C23H21F3N10O4
• Molecular Weight: 558.48 g/mol
• Exact Mass: 558.17
• 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-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide
• SMILES: Cc1cc(CN2C(=O)C3C(N=CN3[C@@H](C)C(=O)Nc3cncc(-c4cnc(C(F)(F)F)nc4)n3)N(C)C2=O)no1
• InChI: InChI=1S/C23H21F3N10O4/c1-11-4-14(33-40-11)9-35-20(38)17-18(34(3)22(35)39)30-10-36(17)12(2)19(37)32-16-8-27-7-15(31-16)13-5-28-21(29-6-13)23(24,25)26/h4-8,10,12,17-18H,9H2,1-3H3,(H,31,32,37)/t12-,17?,18?/m0/s1
• InChIKey: MXUCADJBELUPAU-KAMYHZANSA-N
• XLogP: 1.71
• TPSA: 162.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.48
LogP ≤ 5	1.71
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-[2-(trifluoromethyl)pyrimidin-5-yl]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-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide (CID 139269313) is (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]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-[2-(trifluoromethyl)pyrimidin-5-yl]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-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide is Cc1cc(CN2C(=O)C3C(N=CN3[C@@H](C)C(=O)Nc3cncc(-c4cnc(C(F)(F)F)nc4)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-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide?

The InChIKey is MXUCADJBELUPAU-KAMYHZANSA-N. The full InChI is InChI=1S/C23H21F3N10O4/c1-11-4-14(33-40-11)9-35-20(38)17-18(34(3)22(35)39)30-10-36(17)12(2)19(37)32-16-8-27-7-15(31-16)13-5-28-21(29-6-13)23(24,25)26/h4-8,10,12,17-18H,9H2,1-3H3,(H,31,32,37)/t12-,17?,18?/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-[2-(trifluoromethyl)pyrimidin-5-yl]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-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide has a molecular weight of 558.48 g/mol, XLogP of 1.71, 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-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide is sourced from PubChem (CID 139269313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).