8-[3-[3-[5-(3-aminoazetidin-1-yl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one

C34H32Cl2N8O3 — CID 166515832

About 8-[3-[3-[5-(3-aminoazetidin-1-yl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one

8-[3-[3-[5-(3-aminoazetidin-1-yl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 166515832) has the molecular formula C34H32Cl2N8O3 and a molecular weight of 671.59 g/mol. Its IUPAC name is 8-[3-[3-[5-(3-aminoazetidin-1-yl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 8-[3-[3-[5-(3-aminoazetidin-1-yl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 166515832
• Molecular Formula: C34H32Cl2N8O3
• Molecular Weight: 671.59 g/mol
• Exact Mass: 670.20
• IUPAC Name: 8-[3-[3-[5-(3-aminoazetidin-1-yl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNC[C@H]6CCC(=O)N6)cnc5c4)c3Cl)c2Cl)cnc1N1CC(N)C1
• InChI: InChI=1S/C34H32Cl2N8O3/c1-47-33-32(43-17-21(37)18-43)40-16-27(42-33)26-7-3-6-25(31(26)36)24-5-2-4-23(30(24)35)19-10-11-44-28(12-19)39-14-20(34(44)46)13-38-15-22-8-9-29(45)41-22/h2-7,10-12,14,16,21-22,38H,8-9,13,15,17-18,37H2,1H3,(H,41,45)/t22-/m1/s1
• InChIKey: CCDCQESXBMLPOT-JOCHJYFZSA-N
• XLogP: 4.32
• TPSA: 139.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.59
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-[3-[3-[5-(3-aminoazetidin-1-yl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 8-[3-[3-[5-(3-aminoazetidin-1-yl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 166515832) is 8-[3-[3-[5-(3-aminoazetidin-1-yl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 8-[3-[3-[5-(3-aminoazetidin-1-yl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 8-[3-[3-[5-(3-aminoazetidin-1-yl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNC[C@H]6CCC(=O)N6)cnc5c4)c3Cl)c2Cl)cnc1N1CC(N)C1.

What is the InChIKey of 8-[3-[3-[5-(3-aminoazetidin-1-yl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?

The InChIKey is CCDCQESXBMLPOT-JOCHJYFZSA-N. The full InChI is InChI=1S/C34H32Cl2N8O3/c1-47-33-32(43-17-21(37)18-43)40-16-27(42-33)26-7-3-6-25(31(26)36)24-5-2-4-23(30(24)35)19-10-11-44-28(12-19)39-14-20(34(44)46)13-38-15-22-8-9-29(45)41-22/h2-7,10-12,14,16,21-22,38H,8-9,13,15,17-18,37H2,1H3,(H,41,45)/t22-/m1/s1.

What are the key properties of 8-[3-[3-[5-(3-aminoazetidin-1-yl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?

8-[3-[3-[5-(3-aminoazetidin-1-yl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 671.59 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[3-[5-(3-aminoazetidin-1-yl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 166515832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).