2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide

C22H22F3N7O5S — CID 139269524

About 2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide

2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide (PubChem CID 139269524) has the molecular formula C22H22F3N7O5S and a molecular weight of 553.52 g/mol. Its IUPAC name is 2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide
• PubChem CID: 139269524
• Molecular Formula: C22H22F3N7O5S
• Molecular Weight: 553.52 g/mol
• Exact Mass: 553.14
• IUPAC Name: 2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide
• SMILES: COCC(=O)CN1C(=O)C2C(N=CN2CC(=O)Nc2csc(-c3cnc(C(F)(F)F)c(C)c3)n2)N(C)C1=O
• InChI: InChI=1S/C22H22F3N7O5S/c1-11-4-12(5-26-17(11)22(23,24)25)19-29-14(9-38-19)28-15(34)7-31-10-27-18-16(31)20(35)32(21(36)30(18)2)6-13(33)8-37-3/h4-5,9-10,16,18H,6-8H2,1-3H3,(H,28,34)
• InChIKey: BQMGLMXNNXCOAC-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 137.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.52
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide (CID 139269524) is 2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide.

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

The canonical SMILES for 2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide is COCC(=O)CN1C(=O)C2C(N=CN2CC(=O)Nc2csc(-c3cnc(C(F)(F)F)c(C)c3)n2)N(C)C1=O.

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

The InChIKey is BQMGLMXNNXCOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O5S/c1-11-4-12(5-26-17(11)22(23,24)25)19-29-14(9-38-19)28-15(34)7-31-10-27-18-16(31)20(35)32(21(36)30(18)2)6-13(33)8-37-3/h4-5,9-10,16,18H,6-8H2,1-3H3,(H,28,34).

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

2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide has a molecular weight of 553.52 g/mol, XLogP of 1.62, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 139269524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).