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

C29H33F2N9OS — CID 143756902

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

N-[2-[4-[8-[[3-[[butyl(ethyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl]-2,3-difluorobenzamide (PubChem CID 143756902) has the molecular formula C29H33F2N9OS and a molecular weight of 593.71 g/mol. Its IUPAC name is N-[2-[4-[8-[[3-[[butyl(ethyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl]-2,3-difluorobenzamide.

Molecular Properties

• Compound Name: N-[2-[4-[8-[[3-[[butyl(ethyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl]-2,3-difluorobenzamide
• PubChem CID: 143756902
• Molecular Formula: C29H33F2N9OS
• Molecular Weight: 593.71 g/mol
• Exact Mass: 593.25
• IUPAC Name: N-[2-[4-[8-[[3-[[butyl(ethyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl]-2,3-difluorobenzamide
• SMILES: CCCCN(CC)Cc1cc(Nc2nc(C)cn3c(-c4cnn(CCNC(=O)c5cccc(F)c5F)c4)cnc23)sn1
• InChI: InChI=1S/C29H33F2N9OS/c1-4-6-11-38(5-2)18-21-13-25(42-37-21)36-27-28-33-15-24(40(28)16-19(3)35-27)20-14-34-39(17-20)12-10-32-29(41)22-8-7-9-23(30)26(22)31/h7-9,13-17H,4-6,10-12,18H2,1-3H3,(H,32,41)(H,35,36)
• InChIKey: FXAZJCJKEDNZGE-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 105.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.71
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-[8-[[3-[[butyl(ethyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl]-2,3-difluorobenzamide (CID 143756902) is N-[2-[4-[8-[[3-[[butyl(ethyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl]-2,3-difluorobenzamide.

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

The canonical SMILES for N-[2-[4-[8-[[3-[[butyl(ethyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl]-2,3-difluorobenzamide is CCCCN(CC)Cc1cc(Nc2nc(C)cn3c(-c4cnn(CCNC(=O)c5cccc(F)c5F)c4)cnc23)sn1.

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

The InChIKey is FXAZJCJKEDNZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N9OS/c1-4-6-11-38(5-2)18-21-13-25(42-37-21)36-27-28-33-15-24(40(28)16-19(3)35-27)20-14-34-39(17-20)12-10-32-29(41)22-8-7-9-23(30)26(22)31/h7-9,13-17H,4-6,10-12,18H2,1-3H3,(H,32,41)(H,35,36).

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

N-[2-[4-[8-[[3-[[butyl(ethyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl]-2,3-difluorobenzamide has a molecular weight of 593.71 g/mol, XLogP of 5.43, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[8-[[3-[[butyl(ethyl)amino]methyl]-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl]-2,3-difluorobenzamide is sourced from PubChem (CID 143756902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).