(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,2-dihydropyrazin-5-yl]propanamide

C23H21F3N10O4 — CID 118970491

About (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,2-dihydropyrazin-5-yl]propanamide

(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,2-dihydropyrazin-5-yl]propanamide (PubChem CID 118970491) 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-dioxopurin-7-yl]-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,2-dihydropyrazin-5-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,2-dihydropyrazin-5-yl]propanamide
• PubChem CID: 118970491
• 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-dioxopurin-7-yl]-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,2-dihydropyrazin-5-yl]propanamide
• SMILES: Cc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)NC3=CNCC(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/h4-6,8,10,12,27H,7,9H2,1-3H3,(H,32,37)/t12-/m0/s1
• InChIKey: ANQOYNGEYSYRSZ-LBPRGKRZSA-N
• XLogP: 0.62
• TPSA: 167.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.48
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,2-dihydropyrazin-5-yl]propanamide (CID 118970491) is (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,2-dihydropyrazin-5-yl]propanamide.

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

The canonical SMILES for (2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,2-dihydropyrazin-5-yl]propanamide is Cc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)NC3=CNCC(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-dioxopurin-7-yl]-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,2-dihydropyrazin-5-yl]propanamide?

The InChIKey is ANQOYNGEYSYRSZ-LBPRGKRZSA-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/h4-6,8,10,12,27H,7,9H2,1-3H3,(H,32,37)/t12-/m0/s1.

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

(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,2-dihydropyrazin-5-yl]propanamide has a molecular weight of 558.48 g/mol, XLogP of 0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 13 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-dioxopurin-7-yl]-N-[3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,2-dihydropyrazin-5-yl]propanamide is sourced from PubChem (CID 118970491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).