7-[4-(azetidin-3-yl)piperazin-1-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid

C23H24F3N9O3 — CID 122703259

About 7-[4-(azetidin-3-yl)piperazin-1-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid

7-[4-(azetidin-3-yl)piperazin-1-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 122703259) has the molecular formula C23H24F3N9O3 and a molecular weight of 531.50 g/mol. Its IUPAC name is 7-[4-(azetidin-3-yl)piperazin-1-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-[4-(azetidin-3-yl)piperazin-1-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid
• PubChem CID: 122703259
• Molecular Formula: C23H24F3N9O3
• Molecular Weight: 531.50 g/mol
• Exact Mass: 531.20
• IUPAC Name: 7-[4-(azetidin-3-yl)piperazin-1-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1nc2ncc(-c3cc(=O)n4cc(N5CCN(C6CNC6)CC5)ccc4n3)cn2n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H23N9O.C2HF3O2/c1-14-24-21-23-9-15(12-30(21)26-14)18-8-20(31)29-13-16(2-3-19(29)25-18)27-4-6-28(7-5-27)17-10-22-11-17;3-2(4,5)1(6)7/h2-3,8-9,12-13,17,22H,4-7,10-11H2,1H3;(H,6,7)
• InChIKey: PAOCDKJCRJKSBJ-UHFFFAOYSA-N
• XLogP: 0.83
• TPSA: 133.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.50
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 7-[4-(azetidin-3-yl)piperazin-1-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 7-[4-(azetidin-3-yl)piperazin-1-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid (CID 122703259) is 7-[4-(azetidin-3-yl)piperazin-1-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 7-[4-(azetidin-3-yl)piperazin-1-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 7-[4-(azetidin-3-yl)piperazin-1-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid is Cc1nc2ncc(-c3cc(=O)n4cc(N5CCN(C6CNC6)CC5)ccc4n3)cn2n1.O=C(O)C(F)(F)F.

What is the InChIKey of 7-[4-(azetidin-3-yl)piperazin-1-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid?

The InChIKey is PAOCDKJCRJKSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N9O.C2HF3O2/c1-14-24-21-23-9-15(12-30(21)26-14)18-8-20(31)29-13-16(2-3-19(29)25-18)27-4-6-28(7-5-27)17-10-22-11-17;3-2(4,5)1(6)7/h2-3,8-9,12-13,17,22H,4-7,10-11H2,1H3;(H,6,7).

What are the key properties of 7-[4-(azetidin-3-yl)piperazin-1-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid?

7-[4-(azetidin-3-yl)piperazin-1-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 531.50 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(azetidin-3-yl)piperazin-1-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122703259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).