benzyl N-[2-[3-(1-methylpyrazol-4-yl)-8-[[3-(1-methylsulfonylpyrrolidin-3-yl)-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate

C28H31N9O4S2 — CID 58873890

About benzyl N-[2-[3-(1-methylpyrazol-4-yl)-8-[[3-(1-methylsulfonylpyrrolidin-3-yl)-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate

benzyl N-[2-[3-(1-methylpyrazol-4-yl)-8-[[3-(1-methylsulfonylpyrrolidin-3-yl)-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate (PubChem CID 58873890) has the molecular formula C28H31N9O4S2 and a molecular weight of 621.75 g/mol. Its IUPAC name is benzyl N-[2-[3-(1-methylpyrazol-4-yl)-8-[[3-(1-methylsulfonylpyrrolidin-3-yl)-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[3-(1-methylpyrazol-4-yl)-8-[[3-(1-methylsulfonylpyrrolidin-3-yl)-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate
• PubChem CID: 58873890
• Molecular Formula: C28H31N9O4S2
• Molecular Weight: 621.75 g/mol
• Exact Mass: 621.19
• IUPAC Name: benzyl N-[2-[3-(1-methylpyrazol-4-yl)-8-[[3-(1-methylsulfonylpyrrolidin-3-yl)-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate
• SMILES: Cn1cc(-c2cnc3c(Nc4cc(C5CCN(S(C)(=O)=O)C5)ns4)nc(CCNC(=O)OCc4ccccc4)cn23)cn1
• InChI: InChI=1S/C28H31N9O4S2/c1-35-15-21(13-31-35)24-14-30-27-26(33-25-12-23(34-42-25)20-9-11-36(16-20)43(2,39)40)32-22(17-37(24)27)8-10-29-28(38)41-18-19-6-4-3-5-7-19/h3-7,12-15,17,20H,8-11,16,18H2,1-2H3,(H,29,38)(H,32,33)
• InChIKey: PWXNCJZDNSTYGH-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 148.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.75
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[3-(1-methylpyrazol-4-yl)-8-[[3-(1-methylsulfonylpyrrolidin-3-yl)-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate?

The IUPAC name of benzyl N-[2-[3-(1-methylpyrazol-4-yl)-8-[[3-(1-methylsulfonylpyrrolidin-3-yl)-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate (CID 58873890) is benzyl N-[2-[3-(1-methylpyrazol-4-yl)-8-[[3-(1-methylsulfonylpyrrolidin-3-yl)-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate.

What is the SMILES notation for benzyl N-[2-[3-(1-methylpyrazol-4-yl)-8-[[3-(1-methylsulfonylpyrrolidin-3-yl)-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate?

The canonical SMILES for benzyl N-[2-[3-(1-methylpyrazol-4-yl)-8-[[3-(1-methylsulfonylpyrrolidin-3-yl)-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate is Cn1cc(-c2cnc3c(Nc4cc(C5CCN(S(C)(=O)=O)C5)ns4)nc(CCNC(=O)OCc4ccccc4)cn23)cn1.

What is the InChIKey of benzyl N-[2-[3-(1-methylpyrazol-4-yl)-8-[[3-(1-methylsulfonylpyrrolidin-3-yl)-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate?

The InChIKey is PWXNCJZDNSTYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O4S2/c1-35-15-21(13-31-35)24-14-30-27-26(33-25-12-23(34-42-25)20-9-11-36(16-20)43(2,39)40)32-22(17-37(24)27)8-10-29-28(38)41-18-19-6-4-3-5-7-19/h3-7,12-15,17,20H,8-11,16,18H2,1-2H3,(H,29,38)(H,32,33).

What are the key properties of benzyl N-[2-[3-(1-methylpyrazol-4-yl)-8-[[3-(1-methylsulfonylpyrrolidin-3-yl)-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate?

benzyl N-[2-[3-(1-methylpyrazol-4-yl)-8-[[3-(1-methylsulfonylpyrrolidin-3-yl)-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate has a molecular weight of 621.75 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[3-(1-methylpyrazol-4-yl)-8-[[3-(1-methylsulfonylpyrrolidin-3-yl)-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate is sourced from PubChem (CID 58873890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).