1-[4-[4-[[3-(2-chloro-3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]ethanone

C27H26ClFN6O3 — CID 147209348

About 1-[4-[4-[[3-(2-chloro-3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]ethanone

1-[4-[4-[[3-(2-chloro-3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]ethanone (PubChem CID 147209348) has the molecular formula C27H26ClFN6O3 and a molecular weight of 537.00 g/mol. Its IUPAC name is 1-[4-[4-[[3-(2-chloro-3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[3-(2-chloro-3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]ethanone
• PubChem CID: 147209348
• Molecular Formula: C27H26ClFN6O3
• Molecular Weight: 537.00 g/mol
• Exact Mass: 536.17
• IUPAC Name: 1-[4-[4-[[3-(2-chloro-3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]ethanone
• SMILES: COc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(C(C)=O)CC5)c(C)c4)nccn23)c(Cl)c1F
• InChI: InChI=1S/C27H26ClFN6O3/c1-16-14-18(4-5-19(16)27(37)34-12-10-33(11-13-34)17(2)36)32-25-26-31-15-21(35(26)9-8-30-25)20-6-7-22(38-3)24(29)23(20)28/h4-9,14-15H,10-13H2,1-3H3,(H,30,32)
• InChIKey: CEWRQAXBCBRXAD-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.00
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[3-(2-chloro-3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[4-[[3-(2-chloro-3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]ethanone (CID 147209348) is 1-[4-[4-[[3-(2-chloro-3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[4-[[3-(2-chloro-3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[4-[[3-(2-chloro-3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]ethanone is COc1ccc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(C(C)=O)CC5)c(C)c4)nccn23)c(Cl)c1F.

What is the InChIKey of 1-[4-[4-[[3-(2-chloro-3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]ethanone?

The InChIKey is CEWRQAXBCBRXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN6O3/c1-16-14-18(4-5-19(16)27(37)34-12-10-33(11-13-34)17(2)36)32-25-26-31-15-21(35(26)9-8-30-25)20-6-7-22(38-3)24(29)23(20)28/h4-9,14-15H,10-13H2,1-3H3,(H,30,32).

What are the key properties of 1-[4-[4-[[3-(2-chloro-3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]ethanone?

1-[4-[4-[[3-(2-chloro-3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]ethanone has a molecular weight of 537.00 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[3-(2-chloro-3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 147209348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).