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

C22H21F3N10O5 — CID 162679708

About (2S)-2-[1-(2-acetamido-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-acetamido-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 162679708) has the molecular formula C22H21F3N10O5 and a molecular weight of 562.47 g/mol. Its IUPAC name is (2S)-2-[1-(2-acetamido-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-acetamido-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: 162679708
• Molecular Formula: C22H21F3N10O5
• Molecular Weight: 562.47 g/mol
• Exact Mass: 562.16
• IUPAC Name: (2S)-2-[1-(2-acetamido-2-oxoethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide
• SMILES: CC(=O)NC(=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/C22H21F3N10O5/c1-10(18(38)32-14-7-26-6-13(31-14)12-4-27-20(28-5-12)22(23,24)25)35-9-29-17-16(35)19(39)34(21(40)33(17)3)8-15(37)30-11(2)36/h4-7,9-10,16-17H,8H2,1-3H3,(H,30,36,37)(H,31,32,38)/t10-,16?,17?/m0/s1
• InChIKey: ADVINMUMYYBPQM-DTUOUAAVSA-N
• XLogP: -0.13
• TPSA: 183.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.47
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(2-acetamido-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-acetamido-2-oxoethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide (CID 162679708) is (2S)-2-[1-(2-acetamido-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-acetamido-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-acetamido-2-oxoethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazin-2-yl]propanamide is CC(=O)NC(=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-[1-(2-acetamido-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 ADVINMUMYYBPQM-DTUOUAAVSA-N. The full InChI is InChI=1S/C22H21F3N10O5/c1-10(18(38)32-14-7-26-6-13(31-14)12-4-27-20(28-5-12)22(23,24)25)35-9-29-17-16(35)19(39)34(21(40)33(17)3)8-15(37)30-11(2)36/h4-7,9-10,16-17H,8H2,1-3H3,(H,30,36,37)(H,31,32,38)/t10-,16?,17?/m0/s1.

What are the key properties of (2S)-2-[1-(2-acetamido-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-acetamido-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 562.47 g/mol, XLogP of -0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[1-(2-acetamido-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 162679708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).