4-amino-3-[7-(2-methoxypyrimidin-5-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]pent-3-en-2-one;3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;3,5-dimethyl-4-[7-(6-methyl-3-pyridinyl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]pyridine-2-carbonitrile

C93H85N27O5 — CID 158317002

About 4-amino-3-[7-(2-methoxypyrimidin-5-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]pent-3-en-2-one;3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;3,5-dimethyl-4-[7-(6-methyl-3-pyridinyl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]pyridine-2-carbonitrile

4-amino-3-[7-(2-methoxypyrimidin-5-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]pent-3-en-2-one;3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;3,5-dimethyl-4-[7-(6-methyl-3-pyridinyl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]pyridine-2-carbonitrile (PubChem CID 158317002) has the molecular formula C93H85N27O5 and a molecular weight of 1660.89 g/mol. Its IUPAC name is 4-amino-3-[7-(2-methoxypyrimidin-5-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]pent-3-en-2-one;3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;3,5-dimethyl-4-[7-(6-methyl-3-pyridinyl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-amino-3-[7-(2-methoxypyrimidin-5-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]pent-3-en-2-one;3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;3,5-dimethyl-4-[7-(6-methyl-3-pyridinyl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]pyridine-2-carbonitrile
• PubChem CID: 158317002
• Molecular Formula: C93H85N27O5
• Molecular Weight: 1660.89 g/mol
• Exact Mass: 1659.72
• IUPAC Name: 4-amino-3-[7-(2-methoxypyrimidin-5-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]pent-3-en-2-one;3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;3,5-dimethyl-4-[7-(6-methyl-3-pyridinyl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]pyridine-2-carbonitrile
• SMILES: COc1ncc(-c2cn([C@@H](C)c3ccccn3)c3nc(C(C(C)=O)=C(C)N)cnc23)cn1.Cc1ccc(-c2cn([C@@H](C)c3ccccn3)c3nc(-c4c(C)noc4C)cnc23)cn1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C#N)nc3)cn([C@@H](C)c3ccccn3)c2n1.Cc1noc(C)c1-c1cnc2c(-c3cnn(C)c3)cn([C@@H](C)c3ccccn3)c2n1
• InChI: InChI=1S/C24H19N7O.C24H22N6O.C23H23N7O2.C22H21N7O/c1-14-22(16(3)32-30-14)21-12-28-23-19(17-7-8-18(10-25)27-11-17)13-31(24(23)29-21)15(2)20-6-4-5-9-26-20;1-14-8-9-18(11-26-14)19-13-30(16(3)20-7-5-6-10-25-20)24-23(19)27-12-21(28-24)22-15(2)29-31-17(22)4;1-13(24)20(15(3)31)19-11-26-21-17(16-9-27-23(32-4)28-10-16)12-30(22(21)29-19)14(2)18-7-5-6-8-25-18;1-13-20(15(3)30-27-13)19-10-24-21-17(16-9-25-28(4)11-16)12-29(22(21)26-19)14(2)18-7-5-6-8-23-18/h4-9,11-13,15H,1-3H3;5-13,16H,1-4H3;5-12,14H,24H2,1-4H3;5-12,14H,1-4H3/t15-;16-;2*14-/m0000/s1
• InChIKey: UHLXVAFTCJCXAF-FAYUVGEJSA-N
• XLogP: 17.01
• TPSA: 397.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 32
• Rotatable Bonds: 18
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1660.89
LogP ≤ 5	17.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[7-(2-methoxypyrimidin-5-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]pent-3-en-2-one;3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;3,5-dimethyl-4-[7-(6-methyl-3-pyridinyl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]pyridine-2-carbonitrile?

The IUPAC name of 4-amino-3-[7-(2-methoxypyrimidin-5-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]pent-3-en-2-one;3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;3,5-dimethyl-4-[7-(6-methyl-3-pyridinyl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]pyridine-2-carbonitrile (CID 158317002) is 4-amino-3-[7-(2-methoxypyrimidin-5-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]pent-3-en-2-one;3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;3,5-dimethyl-4-[7-(6-methyl-3-pyridinyl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]pyridine-2-carbonitrile.

What is the SMILES notation for 4-amino-3-[7-(2-methoxypyrimidin-5-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]pent-3-en-2-one;3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;3,5-dimethyl-4-[7-(6-methyl-3-pyridinyl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]pyridine-2-carbonitrile?

The canonical SMILES for 4-amino-3-[7-(2-methoxypyrimidin-5-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]pent-3-en-2-one;3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;3,5-dimethyl-4-[7-(6-methyl-3-pyridinyl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]pyridine-2-carbonitrile is COc1ncc(-c2cn([C@@H](C)c3ccccn3)c3nc(C(C(C)=O)=C(C)N)cnc23)cn1.Cc1ccc(-c2cn([C@@H](C)c3ccccn3)c3nc(-c4c(C)noc4C)cnc23)cn1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C#N)nc3)cn([C@@H](C)c3ccccn3)c2n1.Cc1noc(C)c1-c1cnc2c(-c3cnn(C)c3)cn([C@@H](C)c3ccccn3)c2n1.

What is the InChIKey of 4-amino-3-[7-(2-methoxypyrimidin-5-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]pent-3-en-2-one;3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;3,5-dimethyl-4-[7-(6-methyl-3-pyridinyl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]pyridine-2-carbonitrile?

The InChIKey is UHLXVAFTCJCXAF-FAYUVGEJSA-N. The full InChI is InChI=1S/C24H19N7O.C24H22N6O.C23H23N7O2.C22H21N7O/c1-14-22(16(3)32-30-14)21-12-28-23-19(17-7-8-18(10-25)27-11-17)13-31(24(23)29-21)15(2)20-6-4-5-9-26-20;1-14-8-9-18(11-26-14)19-13-30(16(3)20-7-5-6-10-25-20)24-23(19)27-12-21(28-24)22-15(2)29-31-17(22)4;1-13(24)20(15(3)31)19-11-26-21-17(16-9-27-23(32-4)28-10-16)12-30(22(21)29-19)14(2)18-7-5-6-8-25-18;1-13-20(15(3)30-27-13)19-10-24-21-17(16-9-25-28(4)11-16)12-29(22(21)26-19)14(2)18-7-5-6-8-23-18/h4-9,11-13,15H,1-3H3;5-13,16H,1-4H3;5-12,14H,24H2,1-4H3;5-12,14H,1-4H3/t15-;16-;2*14-/m0000/s1.

What are the key properties of 4-amino-3-[7-(2-methoxypyrimidin-5-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]pent-3-en-2-one;3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;3,5-dimethyl-4-[7-(6-methyl-3-pyridinyl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]pyridine-2-carbonitrile?

4-amino-3-[7-(2-methoxypyrimidin-5-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]pent-3-en-2-one;3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;3,5-dimethyl-4-[7-(6-methyl-3-pyridinyl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]pyridine-2-carbonitrile has a molecular weight of 1660.89 g/mol, XLogP of 17.01, 18 rotatable bonds, 1 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[7-(2-methoxypyrimidin-5-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]pent-3-en-2-one;3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;3,5-dimethyl-4-[7-(6-methyl-3-pyridinyl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;5-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 158317002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).