2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide

C22H18F3N9O3S — CID 139269470

About 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide

2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide (PubChem CID 139269470) has the molecular formula C22H18F3N9O3S and a molecular weight of 545.51 g/mol. Its IUPAC name is 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide
• PubChem CID: 139269470
• Molecular Formula: C22H18F3N9O3S
• Molecular Weight: 545.51 g/mol
• Exact Mass: 545.12
• IUPAC Name: 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide
• SMILES: CN1C(=O)N(Cc2ccccn2)C(=O)C2C1N=CN2CC(=O)Nc1csc(-c2cnc(C(F)(F)F)nc2)n1
• InChI: InChI=1S/C22H18F3N9O3S/c1-32-17-16(19(36)34(21(32)37)8-13-4-2-3-5-26-13)33(11-29-17)9-15(35)30-14-10-38-18(31-14)12-6-27-20(28-7-12)22(23,24)25/h2-7,10-11,16-17H,8-9H2,1H3,(H,30,35)
• InChIKey: XCACIKWTRDVKCG-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 136.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.51
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide?

The IUPAC name of 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide (CID 139269470) is 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide.

What is the SMILES notation for 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide?

The canonical SMILES for 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide is CN1C(=O)N(Cc2ccccn2)C(=O)C2C1N=CN2CC(=O)Nc1csc(-c2cnc(C(F)(F)F)nc2)n1.

What is the InChIKey of 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide?

The InChIKey is XCACIKWTRDVKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N9O3S/c1-32-17-16(19(36)34(21(32)37)8-13-4-2-3-5-26-13)33(11-29-17)9-15(35)30-14-10-38-18(31-14)12-6-27-20(28-7-12)22(23,24)25/h2-7,10-11,16-17H,8-9H2,1H3,(H,30,35).

What are the key properties of 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide?

2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide has a molecular weight of 545.51 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)-4,5-dihydropurin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 139269470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).