tert-butyl 4-[5-[3-(4-propan-2-ylsulfinylphenyl)imidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate

C30H35N5O3S — CID 90178644

About tert-butyl 4-[5-[3-(4-propan-2-ylsulfinylphenyl)imidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[3-(4-propan-2-ylsulfinylphenyl)imidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 90178644) has the molecular formula C30H35N5O3S and a molecular weight of 545.71 g/mol. Its IUPAC name is tert-butyl 4-[5-[3-(4-propan-2-ylsulfinylphenyl)imidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[3-(4-propan-2-ylsulfinylphenyl)imidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 90178644
• Molecular Formula: C30H35N5O3S
• Molecular Weight: 545.71 g/mol
• Exact Mass: 545.25
• IUPAC Name: tert-butyl 4-[5-[3-(4-propan-2-ylsulfinylphenyl)imidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate
• SMILES: CC(C)S(=O)c1ccc(-c2cnc3ccc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)nc4)cn23)cc1
• InChI: InChI=1S/C30H35N5O3S/c1-21(2)39(37)25-10-6-22(7-11-25)26-19-32-28-13-9-24(20-35(26)28)23-8-12-27(31-18-23)33-14-16-34(17-15-33)29(36)38-30(3,4)5/h6-13,18-21H,14-17H2,1-5H3
• InChIKey: JHXZSQNREBASSO-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 80.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.71
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[3-(4-propan-2-ylsulfinylphenyl)imidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[3-(4-propan-2-ylsulfinylphenyl)imidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 90178644) is tert-butyl 4-[5-[3-(4-propan-2-ylsulfinylphenyl)imidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[3-(4-propan-2-ylsulfinylphenyl)imidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[3-(4-propan-2-ylsulfinylphenyl)imidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate is CC(C)S(=O)c1ccc(-c2cnc3ccc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)nc4)cn23)cc1.

What is the InChIKey of tert-butyl 4-[5-[3-(4-propan-2-ylsulfinylphenyl)imidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate?

The InChIKey is JHXZSQNREBASSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3S/c1-21(2)39(37)25-10-6-22(7-11-25)26-19-32-28-13-9-24(20-35(26)28)23-8-12-27(31-18-23)33-14-16-34(17-15-33)29(36)38-30(3,4)5/h6-13,18-21H,14-17H2,1-5H3.

What are the key properties of tert-butyl 4-[5-[3-(4-propan-2-ylsulfinylphenyl)imidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[5-[3-(4-propan-2-ylsulfinylphenyl)imidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 545.71 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[3-(4-propan-2-ylsulfinylphenyl)imidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 90178644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).