2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-3-(3,5-difluorophenyl)-6-ethylpyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid

C25H21F5N8O3 — CID 66864773

About 2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-3-(3,5-difluorophenyl)-6-ethylpyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid

2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-3-(3,5-difluorophenyl)-6-ethylpyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 66864773) has the molecular formula C25H21F5N8O3 and a molecular weight of 576.49 g/mol. Its IUPAC name is 2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-3-(3,5-difluorophenyl)-6-ethylpyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-3-(3,5-difluorophenyl)-6-ethylpyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid
• PubChem CID: 66864773
• Molecular Formula: C25H21F5N8O3
• Molecular Weight: 576.49 g/mol
• Exact Mass: 576.17
• IUPAC Name: 2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-3-(3,5-difluorophenyl)-6-ethylpyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid
• SMILES: CCc1cccc2nc(C(C)Nc3nc(N)nc4nc[nH]c34)c(-c3cc(F)cc(F)c3)c(=O)n12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H20F2N8O.C2HF3O2/c1-3-15-5-4-6-16-30-18(11(2)29-21-19-20(28-10-27-19)31-23(26)32-21)17(22(34)33(15)16)12-7-13(24)9-14(25)8-12;3-2(4,5)1(6)7/h4-11H,3H2,1-2H3,(H4,26,27,28,29,31,32);(H,6,7)
• InChIKey: YOASOKPWYZHAGS-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 164.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.49
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-3-(3,5-difluorophenyl)-6-ethylpyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-3-(3,5-difluorophenyl)-6-ethylpyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid (CID 66864773) is 2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-3-(3,5-difluorophenyl)-6-ethylpyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-3-(3,5-difluorophenyl)-6-ethylpyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-3-(3,5-difluorophenyl)-6-ethylpyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid is CCc1cccc2nc(C(C)Nc3nc(N)nc4nc[nH]c34)c(-c3cc(F)cc(F)c3)c(=O)n12.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-3-(3,5-difluorophenyl)-6-ethylpyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid?

The InChIKey is YOASOKPWYZHAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N8O.C2HF3O2/c1-3-15-5-4-6-16-30-18(11(2)29-21-19-20(28-10-27-19)31-23(26)32-21)17(22(34)33(15)16)12-7-13(24)9-14(25)8-12;3-2(4,5)1(6)7/h4-11H,3H2,1-2H3,(H4,26,27,28,29,31,32);(H,6,7).

What are the key properties of 2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-3-(3,5-difluorophenyl)-6-ethylpyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid?

2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-3-(3,5-difluorophenyl)-6-ethylpyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 576.49 g/mol, XLogP of 4.26, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-3-(3,5-difluorophenyl)-6-ethylpyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66864773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).