tert-butyl (E)-2-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoate;(E)-2-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoic acid

C38H32N8O4 — CID 158676709

About tert-butyl (E)-2-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoate;(E)-2-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoic acid

tert-butyl (E)-2-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoate;(E)-2-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoic acid (PubChem CID 158676709) has the molecular formula C38H32N8O4 and a molecular weight of 664.73 g/mol. Its IUPAC name is tert-butyl (E)-2-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoate;(E)-2-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoic acid.

Molecular Properties

• Compound Name: tert-butyl (E)-2-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoate;(E)-2-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoic acid
• PubChem CID: 158676709
• Molecular Formula: C38H32N8O4
• Molecular Weight: 664.73 g/mol
• Exact Mass: 664.25
• IUPAC Name: tert-butyl (E)-2-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoate;(E)-2-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoic acid
• SMILES: Cc1cccc(/C=C(/C(=O)O)c2ccc3ncc(C#N)n3c2)n1.Cc1cccc(/C=C(/C(=O)OC(C)(C)C)c2ccc3ncc(C#N)n3c2)n1
• InChI: InChI=1S/C21H20N4O2.C17H12N4O2/c1-14-6-5-7-16(24-14)10-18(20(26)27-21(2,3)4)15-8-9-19-23-12-17(11-22)25(19)13-15;1-11-3-2-4-13(20-11)7-15(17(22)23)12-5-6-16-19-9-14(8-18)21(16)10-12/h5-10,12-13H,1-4H3;2-7,9-10H,1H3,(H,22,23)/b18-10+;15-7+
• InChIKey: IEPOCINTJJYRJO-VSFVTIHOSA-N
• XLogP: 6.33
• TPSA: 171.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.73
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-2-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoate;(E)-2-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoic acid?

The IUPAC name of tert-butyl (E)-2-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoate;(E)-2-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoic acid (CID 158676709) is tert-butyl (E)-2-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoate;(E)-2-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoic acid.

What is the SMILES notation for tert-butyl (E)-2-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoate;(E)-2-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoic acid?

The canonical SMILES for tert-butyl (E)-2-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoate;(E)-2-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoic acid is Cc1cccc(/C=C(/C(=O)O)c2ccc3ncc(C#N)n3c2)n1.Cc1cccc(/C=C(/C(=O)OC(C)(C)C)c2ccc3ncc(C#N)n3c2)n1.

What is the InChIKey of tert-butyl (E)-2-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoate;(E)-2-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoic acid?

The InChIKey is IEPOCINTJJYRJO-VSFVTIHOSA-N. The full InChI is InChI=1S/C21H20N4O2.C17H12N4O2/c1-14-6-5-7-16(24-14)10-18(20(26)27-21(2,3)4)15-8-9-19-23-12-17(11-22)25(19)13-15;1-11-3-2-4-13(20-11)7-15(17(22)23)12-5-6-16-19-9-14(8-18)21(16)10-12/h5-10,12-13H,1-4H3;2-7,9-10H,1H3,(H,22,23)/b18-10+;15-7+.

What are the key properties of tert-butyl (E)-2-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoate;(E)-2-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoic acid?

tert-butyl (E)-2-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoate;(E)-2-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoic acid has a molecular weight of 664.73 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (E)-2-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoate;(E)-2-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 158676709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).