tert-butyl 3-[8-[[5-(dimethylsulfamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]piperidine-1-carboxylate;N,N,3-trimethyl-5-[[3-(1-methylpyrazol-4-yl)-6-piperidin-3-ylimidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-sulfonamide

C49H64N16O6S4 — CID 161256757

About tert-butyl 3-[8-[[5-(dimethylsulfamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]piperidine-1-carboxylate;N,N,3-trimethyl-5-[[3-(1-methylpyrazol-4-yl)-6-piperidin-3-ylimidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-sulfonamide

tert-butyl 3-[8-[[5-(dimethylsulfamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]piperidine-1-carboxylate;N,N,3-trimethyl-5-[[3-(1-methylpyrazol-4-yl)-6-piperidin-3-ylimidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-sulfonamide (PubChem CID 161256757) has the molecular formula C49H64N16O6S4 and a molecular weight of 1101.42 g/mol. Its IUPAC name is tert-butyl 3-[8-[[5-(dimethylsulfamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]piperidine-1-carboxylate;N,N,3-trimethyl-5-[[3-(1-methylpyrazol-4-yl)-6-piperidin-3-ylimidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: tert-butyl 3-[8-[[5-(dimethylsulfamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]piperidine-1-carboxylate;N,N,3-trimethyl-5-[[3-(1-methylpyrazol-4-yl)-6-piperidin-3-ylimidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-sulfonamide
• PubChem CID: 161256757
• Molecular Formula: C49H64N16O6S4
• Molecular Weight: 1101.42 g/mol
• Exact Mass: 1100.41
• IUPAC Name: tert-butyl 3-[8-[[5-(dimethylsulfamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]piperidine-1-carboxylate;N,N,3-trimethyl-5-[[3-(1-methylpyrazol-4-yl)-6-piperidin-3-ylimidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-sulfonamide
• SMILES: Cc1cc(Nc2nc(C3CCCN(C(=O)OC(C)(C)C)C3)cn3c(-c4cnn(C)c4)cnc23)sc1S(=O)(=O)N(C)C.Cc1cc(Nc2nc(C3CCCNC3)cn3c(-c4cnn(C)c4)cnc23)sc1S(=O)(=O)N(C)C
• InChI: InChI=1S/C27H36N8O4S2.C22H28N8O2S2/c1-17-11-22(40-25(17)41(37,38)32(5)6)31-23-24-28-13-21(19-12-29-33(7)14-19)35(24)16-20(30-23)18-9-8-10-34(15-18)26(36)39-27(2,3)4;1-14-8-19(33-22(14)34(31,32)28(2)3)27-20-21-24-11-18(16-10-25-29(4)12-16)30(21)13-17(26-20)15-6-5-7-23-9-15/h11-14,16,18H,8-10,15H2,1-7H3,(H,30,31);8,10-13,15,23H,5-7,9H2,1-4H3,(H,26,27)
• InChIKey: VCAGQYYTCAFDLE-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 236.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.42
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[8-[[5-(dimethylsulfamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]piperidine-1-carboxylate;N,N,3-trimethyl-5-[[3-(1-methylpyrazol-4-yl)-6-piperidin-3-ylimidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-sulfonamide?

The IUPAC name of tert-butyl 3-[8-[[5-(dimethylsulfamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]piperidine-1-carboxylate;N,N,3-trimethyl-5-[[3-(1-methylpyrazol-4-yl)-6-piperidin-3-ylimidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-sulfonamide (CID 161256757) is tert-butyl 3-[8-[[5-(dimethylsulfamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]piperidine-1-carboxylate;N,N,3-trimethyl-5-[[3-(1-methylpyrazol-4-yl)-6-piperidin-3-ylimidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-sulfonamide.

What is the SMILES notation for tert-butyl 3-[8-[[5-(dimethylsulfamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]piperidine-1-carboxylate;N,N,3-trimethyl-5-[[3-(1-methylpyrazol-4-yl)-6-piperidin-3-ylimidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-sulfonamide?

The canonical SMILES for tert-butyl 3-[8-[[5-(dimethylsulfamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]piperidine-1-carboxylate;N,N,3-trimethyl-5-[[3-(1-methylpyrazol-4-yl)-6-piperidin-3-ylimidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-sulfonamide is Cc1cc(Nc2nc(C3CCCN(C(=O)OC(C)(C)C)C3)cn3c(-c4cnn(C)c4)cnc23)sc1S(=O)(=O)N(C)C.Cc1cc(Nc2nc(C3CCCNC3)cn3c(-c4cnn(C)c4)cnc23)sc1S(=O)(=O)N(C)C.

What is the InChIKey of tert-butyl 3-[8-[[5-(dimethylsulfamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]piperidine-1-carboxylate;N,N,3-trimethyl-5-[[3-(1-methylpyrazol-4-yl)-6-piperidin-3-ylimidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-sulfonamide?

The InChIKey is VCAGQYYTCAFDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O4S2.C22H28N8O2S2/c1-17-11-22(40-25(17)41(37,38)32(5)6)31-23-24-28-13-21(19-12-29-33(7)14-19)35(24)16-20(30-23)18-9-8-10-34(15-18)26(36)39-27(2,3)4;1-14-8-19(33-22(14)34(31,32)28(2)3)27-20-21-24-11-18(16-10-25-29(4)12-16)30(21)13-17(26-20)15-6-5-7-23-9-15/h11-14,16,18H,8-10,15H2,1-7H3,(H,30,31);8,10-13,15,23H,5-7,9H2,1-4H3,(H,26,27).

What are the key properties of tert-butyl 3-[8-[[5-(dimethylsulfamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]piperidine-1-carboxylate;N,N,3-trimethyl-5-[[3-(1-methylpyrazol-4-yl)-6-piperidin-3-ylimidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-sulfonamide?

tert-butyl 3-[8-[[5-(dimethylsulfamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]piperidine-1-carboxylate;N,N,3-trimethyl-5-[[3-(1-methylpyrazol-4-yl)-6-piperidin-3-ylimidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-sulfonamide has a molecular weight of 1101.42 g/mol, XLogP of 7.57, 12 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[8-[[5-(dimethylsulfamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]piperidine-1-carboxylate;N,N,3-trimethyl-5-[[3-(1-methylpyrazol-4-yl)-6-piperidin-3-ylimidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-sulfonamide is sourced from PubChem (CID 161256757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).