2-[4-[8-[[3-[[tert-butyl(ethyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-(2,3-difluorophenyl)acetamide

C28H31F2N9OS — CID 59503550

About 2-[4-[8-[[3-[[tert-butyl(ethyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-(2,3-difluorophenyl)acetamide

2-[4-[8-[[3-[[tert-butyl(ethyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-(2,3-difluorophenyl)acetamide (PubChem CID 59503550) has the molecular formula C28H31F2N9OS and a molecular weight of 579.68 g/mol. Its IUPAC name is 2-[4-[8-[[3-[[tert-butyl(ethyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-(2,3-difluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[8-[[3-[[tert-butyl(ethyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-(2,3-difluorophenyl)acetamide
• PubChem CID: 59503550
• Molecular Formula: C28H31F2N9OS
• Molecular Weight: 579.68 g/mol
• Exact Mass: 579.23
• IUPAC Name: 2-[4-[8-[[3-[[tert-butyl(ethyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-(2,3-difluorophenyl)acetamide
• SMILES: CCN(Cc1cc(Nc2nc(C)cn3c(-c4cnn(CC(=O)Nc5cccc(F)c5F)c4)cnc23)sn1)C(C)(C)C
• InChI: InChI=1S/C28H31F2N9OS/c1-6-37(28(3,4)5)15-19-10-24(41-36-19)35-26-27-31-12-22(39(27)13-17(2)33-26)18-11-32-38(14-18)16-23(40)34-21-9-7-8-20(29)25(21)30/h7-14H,6,15-16H2,1-5H3,(H,33,35)(H,34,40)
• InChIKey: XPDVPVHPXSUNIJ-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 105.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.68
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-[[3-[[tert-butyl(ethyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-(2,3-difluorophenyl)acetamide?

The IUPAC name of 2-[4-[8-[[3-[[tert-butyl(ethyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-(2,3-difluorophenyl)acetamide (CID 59503550) is 2-[4-[8-[[3-[[tert-butyl(ethyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-(2,3-difluorophenyl)acetamide.

What is the SMILES notation for 2-[4-[8-[[3-[[tert-butyl(ethyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-(2,3-difluorophenyl)acetamide?

The canonical SMILES for 2-[4-[8-[[3-[[tert-butyl(ethyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-(2,3-difluorophenyl)acetamide is CCN(Cc1cc(Nc2nc(C)cn3c(-c4cnn(CC(=O)Nc5cccc(F)c5F)c4)cnc23)sn1)C(C)(C)C.

What is the InChIKey of 2-[4-[8-[[3-[[tert-butyl(ethyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-(2,3-difluorophenyl)acetamide?

The InChIKey is XPDVPVHPXSUNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N9OS/c1-6-37(28(3,4)5)15-19-10-24(41-36-19)35-26-27-31-12-22(39(27)13-17(2)33-26)18-11-32-38(14-18)16-23(40)34-21-9-7-8-20(29)25(21)30/h7-14H,6,15-16H2,1-5H3,(H,33,35)(H,34,40).

What are the key properties of 2-[4-[8-[[3-[[tert-butyl(ethyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-(2,3-difluorophenyl)acetamide?

2-[4-[8-[[3-[[tert-butyl(ethyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-(2,3-difluorophenyl)acetamide has a molecular weight of 579.68 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[8-[[3-[[tert-butyl(ethyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-(2,3-difluorophenyl)acetamide is sourced from PubChem (CID 59503550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).