[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone

C28H31FN6O3 — CID 154943640

About [4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone

[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone (PubChem CID 154943640) has the molecular formula C28H31FN6O3 and a molecular weight of 518.59 g/mol. Its IUPAC name is [4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone
• PubChem CID: 154943640
• Molecular Formula: C28H31FN6O3
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.24
• IUPAC Name: [4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone
• SMILES: COc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(C[C@H](C)O)CC5)c(C)c4)nccn23)cc1F
• InChI: InChI=1S/C28H31FN6O3/c1-18-14-21(5-6-22(18)28(37)34-12-10-33(11-13-34)17-19(2)36)32-26-27-31-16-24(35(27)9-8-30-26)20-4-7-25(38-3)23(29)15-20/h4-9,14-16,19,36H,10-13,17H2,1-3H3,(H,30,32)/t19-/m0/s1
• InChIKey: YBXQVLILUOIBBG-IBGZPJMESA-N
• XLogP: 3.73
• TPSA: 95.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone?

The IUPAC name of [4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone (CID 154943640) is [4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone.

What is the SMILES notation for [4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone?

The canonical SMILES for [4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone is COc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(C[C@H](C)O)CC5)c(C)c4)nccn23)cc1F.

What is the InChIKey of [4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone?

The InChIKey is YBXQVLILUOIBBG-IBGZPJMESA-N. The full InChI is InChI=1S/C28H31FN6O3/c1-18-14-21(5-6-22(18)28(37)34-12-10-33(11-13-34)17-19(2)36)32-26-27-31-16-24(35(27)9-8-30-26)20-4-7-25(38-3)23(29)15-20/h4-9,14-16,19,36H,10-13,17H2,1-3H3,(H,30,32)/t19-/m0/s1.

What are the key properties of [4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone?

[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone has a molecular weight of 518.59 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone is sourced from PubChem (CID 154943640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).