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

C21H17F6N7O3S — CID 118961094

About (2S)-2-[3-methyl-2,6-dioxo-1-(2,2,2-trifluoroethyl)purin-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)purin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide (PubChem CID 118961094) has the molecular formula C21H17F6N7O3S and a molecular weight of 561.47 g/mol. Its IUPAC name is (2S)-2-[3-methyl-2,6-dioxo-1-(2,2,2-trifluoroethyl)purin-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)purin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide
• PubChem CID: 118961094
• Molecular Formula: C21H17F6N7O3S
• Molecular Weight: 561.47 g/mol
• Exact Mass: 561.10
• IUPAC Name: (2S)-2-[3-methyl-2,6-dioxo-1-(2,2,2-trifluoroethyl)purin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide
• SMILES: Cc1cc(-c2nc(NC(=O)[C@H](C)n3cnc4c3c(=O)n(CC(F)(F)F)c(=O)n4C)cs2)cnc1C(F)(F)F
• InChI: InChI=1S/C21H17F6N7O3S/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/h4-6,8,10H,7H2,1-3H3,(H,30,35)/t10-/m0/s1
• InChIKey: VVCPLJSSXGMPAM-JTQLQIEISA-N
• XLogP: 3.50
• TPSA: 116.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.47
LogP ≤ 5	3.50
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-(2,2,2-trifluoroethyl)purin-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)purin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide (CID 118961094) is (2S)-2-[3-methyl-2,6-dioxo-1-(2,2,2-trifluoroethyl)purin-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)purin-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)purin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide is Cc1cc(-c2nc(NC(=O)[C@H](C)n3cnc4c3c(=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)purin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide?

The InChIKey is VVCPLJSSXGMPAM-JTQLQIEISA-N. The full InChI is InChI=1S/C21H17F6N7O3S/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/h4-6,8,10H,7H2,1-3H3,(H,30,35)/t10-/m0/s1.

What are the key properties of (2S)-2-[3-methyl-2,6-dioxo-1-(2,2,2-trifluoroethyl)purin-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)purin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide has a molecular weight of 561.47 g/mol, XLogP of 3.50, 5 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-(2,2,2-trifluoroethyl)purin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide is sourced from PubChem (CID 118961094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).