1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,3-dihydro-1,2-oxazol-3-yl]phenyl]ethanamine

C26H27N5O3S — CID 70652690

About 1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,3-dihydro-1,2-oxazol-3-yl]phenyl]ethanamine

1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,3-dihydro-1,2-oxazol-3-yl]phenyl]ethanamine (PubChem CID 70652690) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is 1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,3-dihydro-1,2-oxazol-3-yl]phenyl]ethanamine.

Molecular Properties

• Compound Name: 1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,3-dihydro-1,2-oxazol-3-yl]phenyl]ethanamine
• PubChem CID: 70652690
• Molecular Formula: C26H27N5O3S
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.18
• IUPAC Name: 1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,3-dihydro-1,2-oxazol-3-yl]phenyl]ethanamine
• SMILES: CC(N)c1cccc(C2C=C(c3c[nH]c4ncc(-c5ccc(S(=O)(=O)C(C)C)cc5)nc34)ON2)c1
• InChI: InChI=1S/C26H27N5O3S/c1-15(2)35(32,33)20-9-7-17(8-10-20)23-14-29-26-25(30-23)21(13-28-26)24-12-22(31-34-24)19-6-4-5-18(11-19)16(3)27/h4-16,22,31H,27H2,1-3H3,(H,28,29)
• InChIKey: ASLACIQHEGYQGB-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 122.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,3-dihydro-1,2-oxazol-3-yl]phenyl]ethanamine?

The IUPAC name of 1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,3-dihydro-1,2-oxazol-3-yl]phenyl]ethanamine (CID 70652690) is 1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,3-dihydro-1,2-oxazol-3-yl]phenyl]ethanamine.

What is the SMILES notation for 1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,3-dihydro-1,2-oxazol-3-yl]phenyl]ethanamine?

The canonical SMILES for 1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,3-dihydro-1,2-oxazol-3-yl]phenyl]ethanamine is CC(N)c1cccc(C2C=C(c3c[nH]c4ncc(-c5ccc(S(=O)(=O)C(C)C)cc5)nc34)ON2)c1.

What is the InChIKey of 1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,3-dihydro-1,2-oxazol-3-yl]phenyl]ethanamine?

The InChIKey is ASLACIQHEGYQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-15(2)35(32,33)20-9-7-17(8-10-20)23-14-29-26-25(30-23)21(13-28-26)24-12-22(31-34-24)19-6-4-5-18(11-19)16(3)27/h4-16,22,31H,27H2,1-3H3,(H,28,29).

What are the key properties of 1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,3-dihydro-1,2-oxazol-3-yl]phenyl]ethanamine?

1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,3-dihydro-1,2-oxazol-3-yl]phenyl]ethanamine has a molecular weight of 489.60 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,3-dihydro-1,2-oxazol-3-yl]phenyl]ethanamine is sourced from PubChem (CID 70652690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).