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

C28H31FN10S — CID 143757109

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

3-[[butyl(ethyl)amino]methyl]-N-[3-[1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine (PubChem CID 143757109) has the molecular formula C28H31FN10S and a molecular weight of 558.69 g/mol. Its IUPAC name is 3-[[butyl(ethyl)amino]methyl]-N-[3-[1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine.

Molecular Properties

• Compound Name: 3-[[butyl(ethyl)amino]methyl]-N-[3-[1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine
• PubChem CID: 143757109
• Molecular Formula: C28H31FN10S
• Molecular Weight: 558.69 g/mol
• Exact Mass: 558.24
• IUPAC Name: 3-[[butyl(ethyl)amino]methyl]-N-[3-[1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine
• SMILES: CCCCN(CC)Cc1cc(Nc2nc(C)cn3c(-c4cnn(Cc5nc6c(F)cccc6[nH]5)c4)cnc23)sn1
• InChI: InChI=1S/C28H31FN10S/c1-4-6-10-37(5-2)16-20-11-25(40-36-20)35-27-28-30-13-23(39(28)14-18(3)32-27)19-12-31-38(15-19)17-24-33-22-9-7-8-21(29)26(22)34-24/h7-9,11-15H,4-6,10,16-17H2,1-3H3,(H,32,35)(H,33,34)
• InChIKey: CQMUINIEBZGMRA-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 104.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.69
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[[butyl(ethyl)amino]methyl]-N-[3-[1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine (CID 143757109) is 3-[[butyl(ethyl)amino]methyl]-N-[3-[1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine.

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

The canonical SMILES for 3-[[butyl(ethyl)amino]methyl]-N-[3-[1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine is CCCCN(CC)Cc1cc(Nc2nc(C)cn3c(-c4cnn(Cc5nc6c(F)cccc6[nH]5)c4)cnc23)sn1.

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

The InChIKey is CQMUINIEBZGMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN10S/c1-4-6-10-37(5-2)16-20-11-25(40-36-20)35-27-28-30-13-23(39(28)14-18(3)32-27)19-12-31-38(15-19)17-24-33-22-9-7-8-21(29)26(22)34-24/h7-9,11-15H,4-6,10,16-17H2,1-3H3,(H,32,35)(H,33,34).

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

3-[[butyl(ethyl)amino]methyl]-N-[3-[1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine has a molecular weight of 558.69 g/mol, XLogP of 5.79, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[butyl(ethyl)amino]methyl]-N-[3-[1-[(4-fluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine is sourced from PubChem (CID 143757109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).