7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(3-fluoro-4-methylsulfanylphenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;7-(4-methyl-1,4-diazepan-1-yl)-2-(2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one

C105H110FN27O7S — CID 158807637

About 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(3-fluoro-4-methylsulfanylphenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;7-(4-methyl-1,4-diazepan-1-yl)-2-(2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one

7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(3-fluoro-4-methylsulfanylphenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;7-(4-methyl-1,4-diazepan-1-yl)-2-(2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 158807637) has the molecular formula C105H110FN27O7S and a molecular weight of 1913.28 g/mol. Its IUPAC name is 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(3-fluoro-4-methylsulfanylphenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;7-(4-methyl-1,4-diazepan-1-yl)-2-(2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(3-fluoro-4-methylsulfanylphenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;7-(4-methyl-1,4-diazepan-1-yl)-2-(2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 158807637
• Molecular Formula: C105H110FN27O7S
• Molecular Weight: 1913.28 g/mol
• Exact Mass: 1911.88
• IUPAC Name: 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(3-fluoro-4-methylsulfanylphenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;7-(4-methyl-1,4-diazepan-1-yl)-2-(2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one
• SMILES: CSc1ccc(-c2cc(=O)n3cc(N4CCNCC4)ccc3n2)cc1F.Cc1cn2cc(-c3cc(=O)n4cc(N5CCCN(C)CC5)ccc4n3)ccc2n1.Cc1cn2nc(-c3cc(=O)n4cc(N5CCN(C)CC5)ccc4n3)cc2c(C)n1.Cc1nc2ccc(-c3cc(=O)n4cc(N5CCN(C)CC5)ccc4n3)cc2o1.Cc1nc2ccc(-c3cc(=O)n4cc(N5C[C@@H](C)N[C@@H](C)C5)ccc4n3)cc2o1
• InChI: InChI=1S/C22H24N6O.C22H23N5O2.C21H23N7O.C21H21N5O2.C19H19FN4OS/c1-16-13-27-14-17(4-6-20(27)23-16)19-12-22(29)28-15-18(5-7-21(28)24-19)26-9-3-8-25(2)10-11-26;1-13-10-26(11-14(2)23-13)17-5-7-21-25-19(9-22(28)27(21)12-17)16-4-6-18-20(8-16)29-15(3)24-18;1-14-12-28-19(15(2)22-14)10-18(24-28)17-11-21(29)27-13-16(4-5-20(27)23-17)26-8-6-25(3)7-9-26;1-14-22-17-5-3-15(11-19(17)28-14)18-12-21(27)26-13-16(4-6-20(26)23-18)25-9-7-24(2)8-10-25;1-26-17-4-2-13(10-15(17)20)16-11-19(25)24-12-14(3-5-18(24)22-16)23-8-6-21-7-9-23/h4-7,12-15H,3,8-11H2,1-2H3;4-9,12-14,23H,10-11H2,1-3H3;4-5,10-13H,6-9H2,1-3H3;3-6,11-13H,7-10H2,1-2H3;2-5,10-12,21H,6-9H2,1H3/t;13-,14+
• InChIKey: IUHAMLCUNZLFLE-YFXJFPGBSA-N
• XLogP: 12.43
• TPSA: 321.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 35
• Rotatable Bonds: 11
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1913.28
LogP ≤ 5	12.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(3-fluoro-4-methylsulfanylphenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;7-(4-methyl-1,4-diazepan-1-yl)-2-(2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(3-fluoro-4-methylsulfanylphenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;7-(4-methyl-1,4-diazepan-1-yl)-2-(2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one (CID 158807637) is 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(3-fluoro-4-methylsulfanylphenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;7-(4-methyl-1,4-diazepan-1-yl)-2-(2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(3-fluoro-4-methylsulfanylphenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;7-(4-methyl-1,4-diazepan-1-yl)-2-(2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(3-fluoro-4-methylsulfanylphenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;7-(4-methyl-1,4-diazepan-1-yl)-2-(2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one is CSc1ccc(-c2cc(=O)n3cc(N4CCNCC4)ccc3n2)cc1F.Cc1cn2cc(-c3cc(=O)n4cc(N5CCCN(C)CC5)ccc4n3)ccc2n1.Cc1cn2nc(-c3cc(=O)n4cc(N5CCN(C)CC5)ccc4n3)cc2c(C)n1.Cc1nc2ccc(-c3cc(=O)n4cc(N5CCN(C)CC5)ccc4n3)cc2o1.Cc1nc2ccc(-c3cc(=O)n4cc(N5C[C@@H](C)N[C@@H](C)C5)ccc4n3)cc2o1.

What is the InChIKey of 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(3-fluoro-4-methylsulfanylphenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;7-(4-methyl-1,4-diazepan-1-yl)-2-(2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one?

The InChIKey is IUHAMLCUNZLFLE-YFXJFPGBSA-N. The full InChI is InChI=1S/C22H24N6O.C22H23N5O2.C21H23N7O.C21H21N5O2.C19H19FN4OS/c1-16-13-27-14-17(4-6-20(27)23-16)19-12-22(29)28-15-18(5-7-21(28)24-19)26-9-3-8-25(2)10-11-26;1-13-10-26(11-14(2)23-13)17-5-7-21-25-19(9-22(28)27(21)12-17)16-4-6-18-20(8-16)29-15(3)24-18;1-14-12-28-19(15(2)22-14)10-18(24-28)17-11-21(29)27-13-16(4-5-20(27)23-17)26-8-6-25(3)7-9-26;1-14-22-17-5-3-15(11-19(17)28-14)18-12-21(27)26-13-16(4-6-20(26)23-18)25-9-7-24(2)8-10-25;1-26-17-4-2-13(10-15(17)20)16-11-19(25)24-12-14(3-5-18(24)22-16)23-8-6-21-7-9-23/h4-7,12-15H,3,8-11H2,1-2H3;4-9,12-14,23H,10-11H2,1-3H3;4-5,10-13H,6-9H2,1-3H3;3-6,11-13H,7-10H2,1-2H3;2-5,10-12,21H,6-9H2,1H3/t;13-,14+;;;.

What are the key properties of 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(3-fluoro-4-methylsulfanylphenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;7-(4-methyl-1,4-diazepan-1-yl)-2-(2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one?

7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(3-fluoro-4-methylsulfanylphenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;7-(4-methyl-1,4-diazepan-1-yl)-2-(2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 1913.28 g/mol, XLogP of 12.43, 11 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(3-fluoro-4-methylsulfanylphenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(2-methyl-1,3-benzoxazol-6-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;7-(4-methyl-1,4-diazepan-1-yl)-2-(2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 158807637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).