4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-2-methylbenzamide

C27H26FN7O3 — CID 156780641

About 4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-2-methylbenzamide

4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-2-methylbenzamide (PubChem CID 156780641) has the molecular formula C27H26FN7O3 and a molecular weight of 515.55 g/mol. Its IUPAC name is 4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: 4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-2-methylbenzamide
• PubChem CID: 156780641
• Molecular Formula: C27H26FN7O3
• Molecular Weight: 515.55 g/mol
• Exact Mass: 515.21
• IUPAC Name: 4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-2-methylbenzamide
• SMILES: COc1ccc(-c2cnc3c(Nc4ccc(C(=O)N[C@H](CO)Cc5cnc[nH]5)c(C)c4)nccn23)cc1F
• InChI: InChI=1S/C27H26FN7O3/c1-16-9-18(4-5-21(16)27(37)34-20(14-36)11-19-12-29-15-32-19)33-25-26-31-13-23(35(26)8-7-30-25)17-3-6-24(38-2)22(28)10-17/h3-10,12-13,15,20,36H,11,14H2,1-2H3,(H,29,32)(H,30,33)(H,34,37)/t20-/m0/s1
• InChIKey: CAYNHZPOVWNCAX-FQEVSTJZSA-N
• XLogP: 3.65
• TPSA: 129.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.55
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	4
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]-N-[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-2-methylbenzamide?

The IUPAC name of 4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-2-methylbenzamide (CID 156780641) is 4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-2-methylbenzamide.

What is the SMILES notation for 4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-2-methylbenzamide?

The canonical SMILES for 4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-2-methylbenzamide is COc1ccc(-c2cnc3c(Nc4ccc(C(=O)N[C@H](CO)Cc5cnc[nH]5)c(C)c4)nccn23)cc1F.

What is the InChIKey of 4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-2-methylbenzamide?

The InChIKey is CAYNHZPOVWNCAX-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H26FN7O3/c1-16-9-18(4-5-21(16)27(37)34-20(14-36)11-19-12-29-15-32-19)33-25-26-31-13-23(35(26)8-7-30-25)17-3-6-24(38-2)22(28)10-17/h3-10,12-13,15,20,36H,11,14H2,1-2H3,(H,29,32)(H,30,33)(H,34,37)/t20-/m0/s1.

What are the key properties of 4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-2-methylbenzamide?

4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-2-methylbenzamide has a molecular weight of 515.55 g/mol, XLogP of 3.65, 9 rotatable bonds, 4 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]-N-[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 156780641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).