2-amino-5-methyl-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;bis(2-amino-5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one);2-amino-6-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one;2,8-dideuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[4,5-d]pyridazine-7-carbonitrile

C124H122N38O18S — CID 159046603

About 2-amino-5-methyl-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;bis(2-amino-5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one);2-amino-6-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one;2,8-dideuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[4,5-d]pyridazine-7-carbonitrile

2-amino-5-methyl-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;bis(2-amino-5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one);2-amino-6-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one;2,8-dideuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[4,5-d]pyridazine-7-carbonitrile (PubChem CID 159046603) has the molecular formula C124H122N38O18S and a molecular weight of 2466.67 g/mol. Its IUPAC name is 2-amino-5-methyl-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;bis(2-amino-5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one);2-amino-6-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one;2,8-dideuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[4,5-d]pyridazine-7-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-5-methyl-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;bis(2-amino-5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one);2-amino-6-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one;2,8-dideuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[4,5-d]pyridazine-7-carbonitrile
• PubChem CID: 159046603
• Molecular Formula: C124H122N38O18S
• Molecular Weight: 2466.67 g/mol
• Exact Mass: 2464.96
• IUPAC Name: 2-amino-5-methyl-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;bis(2-amino-5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one);2-amino-6-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one;2,8-dideuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[4,5-d]pyridazine-7-carbonitrile
• SMILES: Cc1ccc([C@H]2C[C@H](c3noc(Cn4c(N)nc5nccc(C)c5c4=O)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4c(N)nc5nccc(C)c5c4=O)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4cnc5nc(N)sc5c4=O)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4nc(C#N)c5ncn(C)c5c4=O)n3)CO2)cc1.Cc1cccc([C@H]2C[C@H](c3noc(Cn4c(N)nn5ncc(C)c5c4=O)n3)CO2)c1.[2H]c1nc2nc([2H])n(C)c2c(=O)n1Cc1nc([C@@H]2CO[C@@H](c3ccc(C)cc3)C2)no1
• InChI: InChI=1S/2C22H22N6O3.C21H19N7O3.C20H21N7O3.C20H20N6O3.C19H18N6O3S/c2*1-12-3-5-14(6-4-12)16-9-15(11-30-16)19-25-17(31-27-19)10-28-21(29)18-13(2)7-8-24-20(18)26-22(28)23;1-12-3-5-13(6-4-12)16-7-14(10-30-16)20-24-17(31-26-20)9-28-21(29)19-18(15(8-22)25-28)23-11-27(19)2;1-11-4-3-5-13(6-11)15-7-14(10-29-15)18-23-16(30-25-18)9-26-19(28)17-12(2)8-22-27(17)24-20(26)21;1-12-3-5-13(6-4-12)15-7-14(9-28-15)18-23-16(29-24-18)8-26-11-22-19-17(20(26)27)25(2)10-21-19;1-10-2-4-11(5-3-10)13-6-12(8-27-13)16-22-14(28-24-16)7-25-9-21-17-15(18(25)26)29-19(20)23-17/h2*3-8,15-16H,9-11H2,1-2H3,(H2,23,24,26);3-6,11,14,16H,7,9-10H2,1-2H3;3-6,8,14-15H,7,9-10H2,1-2H3,(H2,21,24);3-6,10-11,14-15H,7-9H2,1-2H3;2-5,9,12-13H,6-8H2,1H3,(H2,20,23)/t2*15-,16+;14-,16+;2*14-,15+;12-,13+/m000000/s1/i;;;;10D,11D
• InChIKey: JWSSNGLYXZTJSR-KVKBVXIISA-N
• XLogP: 13.62
• TPSA: 717.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 57
• Rotatable Bonds: 24
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2466.67
LogP ≤ 5	13.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	57

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-methyl-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;bis(2-amino-5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one);2-amino-6-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one;2,8-dideuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[4,5-d]pyridazine-7-carbonitrile?

The IUPAC name of 2-amino-5-methyl-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;bis(2-amino-5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one);2-amino-6-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one;2,8-dideuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[4,5-d]pyridazine-7-carbonitrile (CID 159046603) is 2-amino-5-methyl-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;bis(2-amino-5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one);2-amino-6-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one;2,8-dideuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[4,5-d]pyridazine-7-carbonitrile.

What is the SMILES notation for 2-amino-5-methyl-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;bis(2-amino-5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one);2-amino-6-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one;2,8-dideuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[4,5-d]pyridazine-7-carbonitrile?

The canonical SMILES for 2-amino-5-methyl-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;bis(2-amino-5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one);2-amino-6-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one;2,8-dideuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[4,5-d]pyridazine-7-carbonitrile is Cc1ccc([C@H]2C[C@H](c3noc(Cn4c(N)nc5nccc(C)c5c4=O)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4c(N)nc5nccc(C)c5c4=O)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4cnc5nc(N)sc5c4=O)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4nc(C#N)c5ncn(C)c5c4=O)n3)CO2)cc1.Cc1cccc([C@H]2C[C@H](c3noc(Cn4c(N)nn5ncc(C)c5c4=O)n3)CO2)c1.[2H]c1nc2nc([2H])n(C)c2c(=O)n1Cc1nc([C@@H]2CO[C@@H](c3ccc(C)cc3)C2)no1.

What is the InChIKey of 2-amino-5-methyl-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;bis(2-amino-5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one);2-amino-6-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one;2,8-dideuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[4,5-d]pyridazine-7-carbonitrile?

The InChIKey is JWSSNGLYXZTJSR-KVKBVXIISA-N. The full InChI is InChI=1S/2C22H22N6O3.C21H19N7O3.C20H21N7O3.C20H20N6O3.C19H18N6O3S/c2*1-12-3-5-14(6-4-12)16-9-15(11-30-16)19-25-17(31-27-19)10-28-21(29)18-13(2)7-8-24-20(18)26-22(28)23;1-12-3-5-13(6-4-12)16-7-14(10-30-16)20-24-17(31-26-20)9-28-21(29)19-18(15(8-22)25-28)23-11-27(19)2;1-11-4-3-5-13(6-11)15-7-14(10-29-15)18-23-16(30-25-18)9-26-19(28)17-12(2)8-22-27(17)24-20(26)21;1-12-3-5-13(6-4-12)15-7-14(9-28-15)18-23-16(29-24-18)8-26-11-22-19-17(20(26)27)25(2)10-21-19;1-10-2-4-11(5-3-10)13-6-12(8-27-13)16-22-14(28-24-16)7-25-9-21-17-15(18(25)26)29-19(20)23-17/h2*3-8,15-16H,9-11H2,1-2H3,(H2,23,24,26);3-6,11,14,16H,7,9-10H2,1-2H3;3-6,8,14-15H,7,9-10H2,1-2H3,(H2,21,24);3-6,10-11,14-15H,7-9H2,1-2H3;2-5,9,12-13H,6-8H2,1H3,(H2,20,23)/t2*15-,16+;14-,16+;2*14-,15+;12-,13+/m000000/s1/i;;;;10D,11D;.

What are the key properties of 2-amino-5-methyl-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;bis(2-amino-5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one);2-amino-6-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one;2,8-dideuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[4,5-d]pyridazine-7-carbonitrile?

2-amino-5-methyl-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;bis(2-amino-5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one);2-amino-6-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one;2,8-dideuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[4,5-d]pyridazine-7-carbonitrile has a molecular weight of 2466.67 g/mol, XLogP of 13.62, 24 rotatable bonds, 4 hydrogen bond donors, and 57 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-methyl-3-[[3-[(3R,5R)-5-(3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[5,1-f][1,2,4]triazin-4-one;bis(2-amino-5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one);2-amino-6-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one;2,8-dideuterio-7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxoimidazo[4,5-d]pyridazine-7-carbonitrile is sourced from PubChem (CID 159046603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).