7-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-6-(3-chloro-5-fluorophenyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one;2,2,2-trifluoroacetic acid

C22H17ClF4N8O3S — CID 66855796

About 7-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-6-(3-chloro-5-fluorophenyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one;2,2,2-trifluoroacetic acid

7-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-6-(3-chloro-5-fluorophenyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one;2,2,2-trifluoroacetic acid (PubChem CID 66855796) has the molecular formula C22H17ClF4N8O3S and a molecular weight of 584.94 g/mol. Its IUPAC name is 7-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-6-(3-chloro-5-fluorophenyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-6-(3-chloro-5-fluorophenyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one;2,2,2-trifluoroacetic acid
• PubChem CID: 66855796
• Molecular Formula: C22H17ClF4N8O3S
• Molecular Weight: 584.94 g/mol
• Exact Mass: 584.08
• IUPAC Name: 7-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-6-(3-chloro-5-fluorophenyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1csc2nc(C(C)Nc3nc(N)nc4nc[nH]c34)c(-c3cc(F)cc(Cl)c3)c(=O)n12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H16ClFN8OS.C2HF3O2/c1-8-6-32-20-27-14(9(2)26-17-15-16(25-7-24-15)28-19(23)29-17)13(18(31)30(8)20)10-3-11(21)5-12(22)4-10;3-2(4,5)1(6)7/h3-7,9H,1-2H3,(H4,23,24,25,26,28,29);(H,6,7)
• InChIKey: FPKWKAJJNLRNNF-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 164.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.94
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-6-(3-chloro-5-fluorophenyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 7-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-6-(3-chloro-5-fluorophenyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one;2,2,2-trifluoroacetic acid (CID 66855796) is 7-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-6-(3-chloro-5-fluorophenyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 7-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-6-(3-chloro-5-fluorophenyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 7-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-6-(3-chloro-5-fluorophenyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one;2,2,2-trifluoroacetic acid is Cc1csc2nc(C(C)Nc3nc(N)nc4nc[nH]c34)c(-c3cc(F)cc(Cl)c3)c(=O)n12.O=C(O)C(F)(F)F.

What is the InChIKey of 7-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-6-(3-chloro-5-fluorophenyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one;2,2,2-trifluoroacetic acid?

The InChIKey is FPKWKAJJNLRNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN8OS.C2HF3O2/c1-8-6-32-20-27-14(9(2)26-17-15-16(25-7-24-15)28-19(23)29-17)13(18(31)30(8)20)10-3-11(21)5-12(22)4-10;3-2(4,5)1(6)7/h3-7,9H,1-2H3,(H4,23,24,25,26,28,29);(H,6,7).

What are the key properties of 7-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-6-(3-chloro-5-fluorophenyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one;2,2,2-trifluoroacetic acid?

7-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-6-(3-chloro-5-fluorophenyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 584.94 g/mol, XLogP of 4.58, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-6-(3-chloro-5-fluorophenyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66855796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).