tert-butyl 5-[8-(1-benzothiophen-2-ylamino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C28H29N7O2S — CID 58874074

About tert-butyl 5-[8-(1-benzothiophen-2-ylamino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-[8-(1-benzothiophen-2-ylamino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 58874074) has the molecular formula C28H29N7O2S and a molecular weight of 527.65 g/mol. Its IUPAC name is tert-butyl 5-[8-(1-benzothiophen-2-ylamino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[8-(1-benzothiophen-2-ylamino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 58874074
• Molecular Formula: C28H29N7O2S
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.21
• IUPAC Name: tert-butyl 5-[8-(1-benzothiophen-2-ylamino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: Cn1cc(-c2cnc3c(Nc4cc5ccccc5s4)nc(C4=CCCN(C(=O)OC(C)(C)C)C4)cn23)cn1
• InChI: InChI=1S/C28H29N7O2S/c1-28(2,3)37-27(36)34-11-7-9-19(16-34)21-17-35-22(20-13-30-33(4)15-20)14-29-26(35)25(31-21)32-24-12-18-8-5-6-10-23(18)38-24/h5-6,8-10,12-15,17H,7,11,16H2,1-4H3,(H,31,32)
• InChIKey: BEWLQQDVDQQHOQ-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 89.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[8-(1-benzothiophen-2-ylamino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 5-[8-(1-benzothiophen-2-ylamino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 58874074) is tert-butyl 5-[8-(1-benzothiophen-2-ylamino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[8-(1-benzothiophen-2-ylamino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 5-[8-(1-benzothiophen-2-ylamino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cn1cc(-c2cnc3c(Nc4cc5ccccc5s4)nc(C4=CCCN(C(=O)OC(C)(C)C)C4)cn23)cn1.

What is the InChIKey of tert-butyl 5-[8-(1-benzothiophen-2-ylamino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is BEWLQQDVDQQHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2S/c1-28(2,3)37-27(36)34-11-7-9-19(16-34)21-17-35-22(20-13-30-33(4)15-20)14-29-26(35)25(31-21)32-24-12-18-8-5-6-10-23(18)38-24/h5-6,8-10,12-15,17H,7,11,16H2,1-4H3,(H,31,32).

What are the key properties of tert-butyl 5-[8-(1-benzothiophen-2-ylamino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 5-[8-(1-benzothiophen-2-ylamino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 527.65 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[8-(1-benzothiophen-2-ylamino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 58874074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).