N-[3-[(2-aminoacetyl)amino]propyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide

C27H29F2N7O3 — CID 150483916

About N-[3-[(2-aminoacetyl)amino]propyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide

N-[3-[(2-aminoacetyl)amino]propyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide (PubChem CID 150483916) has the molecular formula C27H29F2N7O3 and a molecular weight of 537.57 g/mol. Its IUPAC name is N-[3-[(2-aminoacetyl)amino]propyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide.

Molecular Properties

• Compound Name: N-[3-[(2-aminoacetyl)amino]propyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
• PubChem CID: 150483916
• Molecular Formula: C27H29F2N7O3
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.23
• IUPAC Name: N-[3-[(2-aminoacetyl)amino]propyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
• SMILES: CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NCCCNC(=O)CN
• InChI: InChI=1S/C27H29F2N7O3/c1-3-16-13-17(5-6-18(16)27(38)33-10-4-9-31-22(37)14-30)35-25-26-34-15-20(36(26)12-11-32-25)19-7-8-21(39-2)24(29)23(19)28/h5-8,11-13,15H,3-4,9-10,14,30H2,1-2H3,(H,31,37)(H,32,35)(H,33,38)
• InChIKey: HUKCTCJVCSDJHE-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 135.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-aminoacetyl)amino]propyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?

The IUPAC name of N-[3-[(2-aminoacetyl)amino]propyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide (CID 150483916) is N-[3-[(2-aminoacetyl)amino]propyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide.

What is the SMILES notation for N-[3-[(2-aminoacetyl)amino]propyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?

The canonical SMILES for N-[3-[(2-aminoacetyl)amino]propyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide is CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1C(=O)NCCCNC(=O)CN.

What is the InChIKey of N-[3-[(2-aminoacetyl)amino]propyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?

The InChIKey is HUKCTCJVCSDJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N7O3/c1-3-16-13-17(5-6-18(16)27(38)33-10-4-9-31-22(37)14-30)35-25-26-34-15-20(36(26)12-11-32-25)19-7-8-21(39-2)24(29)23(19)28/h5-8,11-13,15H,3-4,9-10,14,30H2,1-2H3,(H,31,37)(H,32,35)(H,33,38).

What are the key properties of N-[3-[(2-aminoacetyl)amino]propyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?

N-[3-[(2-aminoacetyl)amino]propyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide has a molecular weight of 537.57 g/mol, XLogP of 3.18, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2-aminoacetyl)amino]propyl]-4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide is sourced from PubChem (CID 150483916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).