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

C21H20F3N9O4 — CID 139269298

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

(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide (PubChem CID 139269298) has the molecular formula C21H20F3N9O4 and a molecular weight of 519.44 g/mol. Its IUPAC name is (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide
• PubChem CID: 139269298
• Molecular Formula: C21H20F3N9O4
• Molecular Weight: 519.44 g/mol
• Exact Mass: 519.16
• IUPAC Name: (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide
• SMILES: CC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2cncc(-c3cnc(C(F)(F)F)nc3)n2)N(C)C1=O
• InChI: InChI=1S/C21H20F3N9O4/c1-10(34)8-32-18(36)15-16(31(3)20(32)37)28-9-33(15)11(2)17(35)30-14-7-25-6-13(29-14)12-4-26-19(27-5-12)21(22,23)24/h4-7,9,11,15-16H,8H2,1-3H3,(H,29,30,35)/t11-,15?,16?/m0/s1
• InChIKey: QNXOSHGRXNWCDC-SOISORPOSA-N
• XLogP: 0.80
• TPSA: 153.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.44
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide (CID 139269298) is (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-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-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide?

The canonical SMILES for (2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide is CC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2cncc(-c3cnc(C(F)(F)F)nc3)n2)N(C)C1=O.

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

The InChIKey is QNXOSHGRXNWCDC-SOISORPOSA-N. The full InChI is InChI=1S/C21H20F3N9O4/c1-10(34)8-32-18(36)15-16(31(3)20(32)37)28-9-33(15)11(2)17(35)30-14-7-25-6-13(29-14)12-4-26-19(27-5-12)21(22,23)24/h4-7,9,11,15-16H,8H2,1-3H3,(H,29,30,35)/t11-,15?,16?/m0/s1.

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

(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide has a molecular weight of 519.44 g/mol, XLogP of 0.80, 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-2,6-dioxo-1-(2-oxopropyl)-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide is sourced from PubChem (CID 139269298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).