1-[4-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-pyridin-3-ylpropan-1-one

C28H25N5O3 — CID 159019087

About 1-[4-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-pyridin-3-ylpropan-1-one

1-[4-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-pyridin-3-ylpropan-1-one (PubChem CID 159019087) has the molecular formula C28H25N5O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is 1-[4-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-pyridin-3-ylpropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-pyridin-3-ylpropan-1-one
• PubChem CID: 159019087
• Molecular Formula: C28H25N5O3
• Molecular Weight: 479.54 g/mol
• Exact Mass: 479.20
• IUPAC Name: 1-[4-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-pyridin-3-ylpropan-1-one
• SMILES: COc1ccc(Nc2nc(-c3ccc(C(=O)CCc4cccnc4)cc3)cn3ccnc23)cc1OC
• InChI: InChI=1S/C28H25N5O3/c1-35-25-12-10-22(16-26(25)36-2)31-27-28-30-14-15-33(28)18-23(32-27)20-6-8-21(9-7-20)24(34)11-5-19-4-3-13-29-17-19/h3-4,6-10,12-18H,5,11H2,1-2H3,(H,31,32)
• InChIKey: JTLQKUPHBNOVGT-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 90.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.54
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-pyridin-3-ylpropan-1-one?

The IUPAC name of 1-[4-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-pyridin-3-ylpropan-1-one (CID 159019087) is 1-[4-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-pyridin-3-ylpropan-1-one.

What is the SMILES notation for 1-[4-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-pyridin-3-ylpropan-1-one?

The canonical SMILES for 1-[4-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-pyridin-3-ylpropan-1-one is COc1ccc(Nc2nc(-c3ccc(C(=O)CCc4cccnc4)cc3)cn3ccnc23)cc1OC.

What is the InChIKey of 1-[4-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-pyridin-3-ylpropan-1-one?

The InChIKey is JTLQKUPHBNOVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O3/c1-35-25-12-10-22(16-26(25)36-2)31-27-28-30-14-15-33(28)18-23(32-27)20-6-8-21(9-7-20)24(34)11-5-19-4-3-13-29-17-19/h3-4,6-10,12-18H,5,11H2,1-2H3,(H,31,32).

What are the key properties of 1-[4-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-pyridin-3-ylpropan-1-one?

1-[4-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-pyridin-3-ylpropan-1-one has a molecular weight of 479.54 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 159019087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).