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

C27H28N8O2S — CID 58874066

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

tert-butyl 5-[3-(1-methylpyrazol-4-yl)-8-(thieno[2,3-b]pyridin-2-ylamino)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 58874066) has the molecular formula C27H28N8O2S and a molecular weight of 528.64 g/mol. Its IUPAC name is tert-butyl 5-[3-(1-methylpyrazol-4-yl)-8-(thieno[2,3-b]pyridin-2-ylamino)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[3-(1-methylpyrazol-4-yl)-8-(thieno[2,3-b]pyridin-2-ylamino)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 58874066
• Molecular Formula: C27H28N8O2S
• Molecular Weight: 528.64 g/mol
• Exact Mass: 528.21
• IUPAC Name: tert-butyl 5-[3-(1-methylpyrazol-4-yl)-8-(thieno[2,3-b]pyridin-2-ylamino)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: Cn1cc(-c2cnc3c(Nc4cc5cccnc5s4)nc(C4=CCCN(C(=O)OC(C)(C)C)C4)cn23)cn1
• InChI: InChI=1S/C27H28N8O2S/c1-27(2,3)37-26(36)34-10-6-8-18(15-34)20-16-35-21(19-12-30-33(4)14-19)13-29-24(35)23(31-20)32-22-11-17-7-5-9-28-25(17)38-22/h5,7-9,11-14,16H,6,10,15H2,1-4H3,(H,31,32)
• InChIKey: ORPGRSUZVYYTOU-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 102.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.64
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl 5-[3-(1-methylpyrazol-4-yl)-8-(thieno[2,3-b]pyridin-2-ylamino)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 58874066) is tert-butyl 5-[3-(1-methylpyrazol-4-yl)-8-(thieno[2,3-b]pyridin-2-ylamino)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

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

The canonical SMILES for tert-butyl 5-[3-(1-methylpyrazol-4-yl)-8-(thieno[2,3-b]pyridin-2-ylamino)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cn1cc(-c2cnc3c(Nc4cc5cccnc5s4)nc(C4=CCCN(C(=O)OC(C)(C)C)C4)cn23)cn1.

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

The InChIKey is ORPGRSUZVYYTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O2S/c1-27(2,3)37-26(36)34-10-6-8-18(15-34)20-16-35-21(19-12-30-33(4)14-19)13-29-24(35)23(31-20)32-22-11-17-7-5-9-28-25(17)38-22/h5,7-9,11-14,16H,6,10,15H2,1-4H3,(H,31,32).

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

tert-butyl 5-[3-(1-methylpyrazol-4-yl)-8-(thieno[2,3-b]pyridin-2-ylamino)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 528.64 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[3-(1-methylpyrazol-4-yl)-8-(thieno[2,3-b]pyridin-2-ylamino)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 58874066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).