(2S)-2-[3-methyl-2,6-dioxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide

C21H19F6N7O3S — CID 139269446

About (2S)-2-[3-methyl-2,6-dioxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide

(2S)-2-[3-methyl-2,6-dioxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide (PubChem CID 139269446) has the molecular formula C21H19F6N7O3S and a molecular weight of 563.48 g/mol. Its IUPAC name is (2S)-2-[3-methyl-2,6-dioxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-methyl-2,6-dioxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide
• PubChem CID: 139269446
• Molecular Formula: C21H19F6N7O3S
• Molecular Weight: 563.48 g/mol
• Exact Mass: 563.12
• IUPAC Name: (2S)-2-[3-methyl-2,6-dioxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide
• SMILES: Cc1cc(-c2nc(NC(=O)[C@H](C)N3C=NC4C3C(=O)N(CC(F)(F)F)C(=O)N4C)cs2)cnc1C(F)(F)F
• InChI: InChI=1S/C21H19F6N7O3S/c1-9-4-11(5-28-14(9)21(25,26)27)17-31-12(6-38-17)30-16(35)10(2)34-8-29-15-13(34)18(36)33(7-20(22,23)24)19(37)32(15)3/h4-6,8,10,13,15H,7H2,1-3H3,(H,30,35)/t10-,13?,15?/m0/s1
• InChIKey: PSMFLORHYBIMOE-KKJMOOEGSA-N
• XLogP: 3.35
• TPSA: 111.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.48
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[3-methyl-2,6-dioxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide (CID 139269446) is (2S)-2-[3-methyl-2,6-dioxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide.

What is the SMILES notation for (2S)-2-[3-methyl-2,6-dioxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide?

The canonical SMILES for (2S)-2-[3-methyl-2,6-dioxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide is Cc1cc(-c2nc(NC(=O)[C@H](C)N3C=NC4C3C(=O)N(CC(F)(F)F)C(=O)N4C)cs2)cnc1C(F)(F)F.

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

The InChIKey is PSMFLORHYBIMOE-KKJMOOEGSA-N. The full InChI is InChI=1S/C21H19F6N7O3S/c1-9-4-11(5-28-14(9)21(25,26)27)17-31-12(6-38-17)30-16(35)10(2)34-8-29-15-13(34)18(36)33(7-20(22,23)24)19(37)32(15)3/h4-6,8,10,13,15H,7H2,1-3H3,(H,30,35)/t10-,13?,15?/m0/s1.

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

(2S)-2-[3-methyl-2,6-dioxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide has a molecular weight of 563.48 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-methyl-2,6-dioxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide is sourced from PubChem (CID 139269446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).