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

C21H20N4O2 — CID 155787594

IUPACtert-butyl (E)-2-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoate
SMILESCc1cccc(/C=C(/C(=O)OC(C)(C)C)c2ccc3ncc(C#N)n3c2)n1
InChIInChI=1S/C21H20N4O2/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/h5-10,12-13H,1-4H3/b18-10+
InChIKeyUTTYWRFHRLGFKF-VCHYOVAHSA-N
MW360.42 g/mol
LogP3.79
Rot. Bonds3

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

tert-butyl (E)-2-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoate (PubChem CID 155787594) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 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.

Molecular Properties

Compound Nametert-butyl (E)-2-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoate
PubChem CID155787594
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Nametert-butyl (E)-2-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoate
SMILESCc1cccc(/C=C(/C(=O)OC(C)(C)C)c2ccc3ncc(C#N)n3c2)n1
InChIInChI=1S/C21H20N4O2/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/h5-10,12-13H,1-4H3/b18-10+
InChIKeyUTTYWRFHRLGFKF-VCHYOVAHSA-N
XLogP3.79
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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?
The IUPAC name of tert-butyl (E)-2-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoate (CID 155787594) is tert-butyl (E)-2-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoate.
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?
The canonical SMILES for tert-butyl (E)-2-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoate is 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?
The InChIKey is UTTYWRFHRLGFKF-VCHYOVAHSA-N. The full InChI is InChI=1S/C21H20N4O2/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/h5-10,12-13H,1-4H3/b18-10+.
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?
tert-butyl (E)-2-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoate has a molecular weight of 360.42 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 155787594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).