1-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfanylpiperazin-1-yl]-2-(dimethylamino)ethanone

C29H33F2N7O2S — CID 162383937

About 1-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfanylpiperazin-1-yl]-2-(dimethylamino)ethanone

1-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfanylpiperazin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 162383937) has the molecular formula C29H33F2N7O2S and a molecular weight of 581.69 g/mol. Its IUPAC name is 1-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfanylpiperazin-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfanylpiperazin-1-yl]-2-(dimethylamino)ethanone
• PubChem CID: 162383937
• Molecular Formula: C29H33F2N7O2S
• Molecular Weight: 581.69 g/mol
• Exact Mass: 581.24
• IUPAC Name: 1-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfanylpiperazin-1-yl]-2-(dimethylamino)ethanone
• SMILES: CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1SN1CCN(C(=O)CN(C)C)CC1
• InChI: InChI=1S/C29H33F2N7O2S/c1-5-19-16-20(6-9-24(19)41-37-14-12-36(13-15-37)25(39)18-35(2)3)34-28-29-33-17-22(38(29)11-10-32-28)21-7-8-23(40-4)27(31)26(21)30/h6-11,16-17H,5,12-15,18H2,1-4H3,(H,32,34)
• InChIKey: JZMNKRBGVJXFEZ-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 78.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.69
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfanylpiperazin-1-yl]-2-(dimethylamino)ethanone?

The IUPAC name of 1-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfanylpiperazin-1-yl]-2-(dimethylamino)ethanone (CID 162383937) is 1-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfanylpiperazin-1-yl]-2-(dimethylamino)ethanone.

What is the SMILES notation for 1-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfanylpiperazin-1-yl]-2-(dimethylamino)ethanone?

The canonical SMILES for 1-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfanylpiperazin-1-yl]-2-(dimethylamino)ethanone is CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1SN1CCN(C(=O)CN(C)C)CC1.

What is the InChIKey of 1-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfanylpiperazin-1-yl]-2-(dimethylamino)ethanone?

The InChIKey is JZMNKRBGVJXFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N7O2S/c1-5-19-16-20(6-9-24(19)41-37-14-12-36(13-15-37)25(39)18-35(2)3)34-28-29-33-17-22(38(29)11-10-32-28)21-7-8-23(40-4)27(31)26(21)30/h6-11,16-17H,5,12-15,18H2,1-4H3,(H,32,34).

What are the key properties of 1-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfanylpiperazin-1-yl]-2-(dimethylamino)ethanone?

1-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfanylpiperazin-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 581.69 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfanylpiperazin-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 162383937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).