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

C20H19F3N10O4 — CID 162679710

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

(2S)-2-[1-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide (PubChem CID 162679710) has the molecular formula C20H19F3N10O4 and a molecular weight of 520.43 g/mol. Its IUPAC name is (2S)-2-[1-(2-amino-2-oxoethyl)-3-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-[1-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide
• PubChem CID: 162679710
• Molecular Formula: C20H19F3N10O4
• Molecular Weight: 520.43 g/mol
• Exact Mass: 520.15
• IUPAC Name: (2S)-2-[1-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide
• SMILES: C[C@@H](C(=O)Nc1cncc(-c2cnc(C(F)(F)F)nc2)n1)N1C=NC2C1C(=O)N(CC(N)=O)C(=O)N2C
• InChI: InChI=1S/C20H19F3N10O4/c1-9(33-8-28-15-14(33)17(36)32(7-12(24)34)19(37)31(15)2)16(35)30-13-6-25-5-11(29-13)10-3-26-18(27-4-10)20(21,22)23/h3-6,8-9,14-15H,7H2,1-2H3,(H2,24,34)(H,29,30,35)/t9-,14?,15?/m0/s1
• InChIKey: INTWLPAPCMBNQO-RAXBXGLRSA-N
• XLogP: -0.30
• TPSA: 179.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.43
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(2-amino-2-oxoethyl)-3-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-[1-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide (CID 162679710) is (2S)-2-[1-(2-amino-2-oxoethyl)-3-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-[1-(2-amino-2-oxoethyl)-3-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-[1-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide is C[C@@H](C(=O)Nc1cncc(-c2cnc(C(F)(F)F)nc2)n1)N1C=NC2C1C(=O)N(CC(N)=O)C(=O)N2C.

What is the InChIKey of (2S)-2-[1-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide?

The InChIKey is INTWLPAPCMBNQO-RAXBXGLRSA-N. The full InChI is InChI=1S/C20H19F3N10O4/c1-9(33-8-28-15-14(33)17(36)32(7-12(24)34)19(37)31(15)2)16(35)30-13-6-25-5-11(29-13)10-3-26-18(27-4-10)20(21,22)23/h3-6,8-9,14-15H,7H2,1-2H3,(H2,24,34)(H,29,30,35)/t9-,14?,15?/m0/s1.

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

(2S)-2-[1-(2-amino-2-oxoethyl)-3-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 520.43 g/mol, XLogP of -0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[1-(2-amino-2-oxoethyl)-3-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 162679710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).