1-[4-[8-[(5-carbamoyl-4-methylthiophen-2-yl)amino]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl 3-methyl-5-[[3-(1-methylpyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-carboxylate

C43H43N15O3S2 — CID 146892054

About 1-[4-[8-[(5-carbamoyl-4-methylthiophen-2-yl)amino]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl 3-methyl-5-[[3-(1-methylpyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-carboxylate

1-[4-[8-[(5-carbamoyl-4-methylthiophen-2-yl)amino]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl 3-methyl-5-[[3-(1-methylpyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-carboxylate (PubChem CID 146892054) has the molecular formula C43H43N15O3S2 and a molecular weight of 882.05 g/mol. Its IUPAC name is 1-[4-[8-[(5-carbamoyl-4-methylthiophen-2-yl)amino]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl 3-methyl-5-[[3-(1-methylpyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: 1-[4-[8-[(5-carbamoyl-4-methylthiophen-2-yl)amino]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl 3-methyl-5-[[3-(1-methylpyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-carboxylate
• PubChem CID: 146892054
• Molecular Formula: C43H43N15O3S2
• Molecular Weight: 882.05 g/mol
• Exact Mass: 881.31
• IUPAC Name: 1-[4-[8-[(5-carbamoyl-4-methylthiophen-2-yl)amino]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl 3-methyl-5-[[3-(1-methylpyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-carboxylate
• SMILES: Cc1cc(Nc2nc(C3=CCCNC3)cn3c(-c4cnn(C(C)OC(=O)c5sc(Nc6nc(C7=CCCNC7)cn7c(-c8cnn(C)c8)cnc67)cc5C)c4)cnc23)sc1C(N)=O
• InChI: InChI=1S/C43H43N15O3S2/c1-23-11-34(62-36(23)38(44)59)53-39-42-48-18-33(57(42)22-31(51-39)27-8-6-10-46-14-27)29-16-50-58(20-29)25(3)61-43(60)37-24(2)12-35(63-37)54-40-41-47-17-32(28-15-49-55(4)19-28)56(41)21-30(52-40)26-7-5-9-45-13-26/h7-8,11-12,15-22,25,45-46H,5-6,9-10,13-14H2,1-4H3,(H2,44,59)(H,51,53)(H,52,54)
• InChIKey: TUEDVQAPIXPAMX-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 213.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.05
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-[(5-carbamoyl-4-methylthiophen-2-yl)amino]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl 3-methyl-5-[[3-(1-methylpyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-carboxylate?

The IUPAC name of 1-[4-[8-[(5-carbamoyl-4-methylthiophen-2-yl)amino]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl 3-methyl-5-[[3-(1-methylpyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-carboxylate (CID 146892054) is 1-[4-[8-[(5-carbamoyl-4-methylthiophen-2-yl)amino]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl 3-methyl-5-[[3-(1-methylpyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-carboxylate.

What is the SMILES notation for 1-[4-[8-[(5-carbamoyl-4-methylthiophen-2-yl)amino]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl 3-methyl-5-[[3-(1-methylpyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-carboxylate?

The canonical SMILES for 1-[4-[8-[(5-carbamoyl-4-methylthiophen-2-yl)amino]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl 3-methyl-5-[[3-(1-methylpyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-carboxylate is Cc1cc(Nc2nc(C3=CCCNC3)cn3c(-c4cnn(C(C)OC(=O)c5sc(Nc6nc(C7=CCCNC7)cn7c(-c8cnn(C)c8)cnc67)cc5C)c4)cnc23)sc1C(N)=O.

What is the InChIKey of 1-[4-[8-[(5-carbamoyl-4-methylthiophen-2-yl)amino]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl 3-methyl-5-[[3-(1-methylpyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-carboxylate?

The InChIKey is TUEDVQAPIXPAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43N15O3S2/c1-23-11-34(62-36(23)38(44)59)53-39-42-48-18-33(57(42)22-31(51-39)27-8-6-10-46-14-27)29-16-50-58(20-29)25(3)61-43(60)37-24(2)12-35(63-37)54-40-41-47-17-32(28-15-49-55(4)19-28)56(41)21-30(52-40)26-7-5-9-45-13-26/h7-8,11-12,15-22,25,45-46H,5-6,9-10,13-14H2,1-4H3,(H2,44,59)(H,51,53)(H,52,54).

What are the key properties of 1-[4-[8-[(5-carbamoyl-4-methylthiophen-2-yl)amino]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl 3-methyl-5-[[3-(1-methylpyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-carboxylate?

1-[4-[8-[(5-carbamoyl-4-methylthiophen-2-yl)amino]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl 3-methyl-5-[[3-(1-methylpyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-carboxylate has a molecular weight of 882.05 g/mol, XLogP of 6.49, 12 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[8-[(5-carbamoyl-4-methylthiophen-2-yl)amino]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl 3-methyl-5-[[3-(1-methylpyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 146892054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).