tert-butyl (E)-2-(3-carbamoylimidazo[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

C42H42N8O5 — CID 159347658

IUPACtert-butyl (E)-2-(3-carbamoylimidazo[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
SMILESCc1cccc(/C=C(/C(=O)OC(C)(C)C)c2ccc3ncc(C#N)n3c2)n1.Cc1cccc(/C=C(/C(=O)OC(C)(C)C)c2ccc3ncc(C(N)=O)n3c2)n1
InChIInChI=1S/C21H22N4O3.C21H20N4O2/c1-13-6-5-7-15(24-13)10-16(20(27)28-21(2,3)4)14-8-9-18-23-11-17(19(22)26)25(18)12-14;1-14-6-5-7-16(24-14)10-18(20(26)27-21(2,3)4)15-8-9-19-23-12-17(11-22)25(19)13-15/h5-12H,1-4H3,(H2,22,26);5-10,12-13H,1-4H3/b16-10+;18-10+
InChIKeyLGXVPBKWHNFAHR-BIMXCCMESA-N
MW738.85 g/mol
LogP6.81
Rot. Bonds7

About tert-butyl (E)-2-(3-carbamoylimidazo[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

tert-butyl (E)-2-(3-carbamoylimidazo[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 159347658) has the molecular formula C42H42N8O5 and a molecular weight of 738.85 g/mol. Its IUPAC name is tert-butyl (E)-2-(3-carbamoylimidazo[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.

Molecular Properties

Compound Nametert-butyl (E)-2-(3-carbamoylimidazo[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 CID159347658
Molecular FormulaC42H42N8O5
Molecular Weight738.85 g/mol
Exact Mass738.33
IUPAC Nametert-butyl (E)-2-(3-carbamoylimidazo[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
SMILESCc1cccc(/C=C(/C(=O)OC(C)(C)C)c2ccc3ncc(C#N)n3c2)n1.Cc1cccc(/C=C(/C(=O)OC(C)(C)C)c2ccc3ncc(C(N)=O)n3c2)n1
InChIInChI=1S/C21H22N4O3.C21H20N4O2/c1-13-6-5-7-15(24-13)10-16(20(27)28-21(2,3)4)14-8-9-18-23-11-17(19(22)26)25(18)12-14;1-14-6-5-7-16(24-14)10-18(20(26)27-21(2,3)4)15-8-9-19-23-12-17(11-22)25(19)13-15/h5-12H,1-4H3,(H2,22,26);5-10,12-13H,1-4H3/b16-10+;18-10+
InChIKeyLGXVPBKWHNFAHR-BIMXCCMESA-N
XLogP6.81
TPSA179.86 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.85
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl (E)-2-(3-carbamoylimidazo[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 with MolForge

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Related Compounds

Methyl 4-[[3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,6-dioxopurin-7-yl]methyl]benzoate
CID 134220578
methyl (E)-2-(3-carbamoylimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoate
CID 155787566
(E)-2-(3-carbamoylimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoic acid
CID 155787570
tert-butyl (E)-2-(3-carbamoylimidazo[1,2-a]pyridin-6-yl)-3-(6-methyl-2-pyridinyl)prop-2-enoate
CID 155787602
Methyl 3-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-2-(6-methylpyridin-2-yl)pyridine-4-carboxylate;6-[2-(6-methylpyridin-2-yl)-6-(trifluoromethyl)pyridin-3-yl]imidazo[1,2-a]pyridine-3-carboxamide
CID 134533156
6-[3-(3-Carbamoylimidazo[1,2-a]pyridin-6-yl)pyridin-2-yl]pyridine-3-carboxylic acid;6-[2-[6-(difluoromethyl)pyridin-2-yl]pyridin-3-yl]imidazo[1,2-a]pyridine-3-carbonitrile
CID 160621459
2-(3-hydroxy-3-methylbutyl)-N-methyl-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxamide;2-(3-hydroxy-3-methylbutyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylic acid
CID 164994057
N-[7-cyano-2-(3-hydroxy-3-methylbutyl)imidazo[1,2-a]pyridin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;2-(3-hydroxy-3-methylbutyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxamide
CID 165028576
N-[7-bromo-2-(3-hydroxy-3-methylbutyl)imidazo[1,2-a]pyridin-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;methyl 2-(3-hydroxy-3-methylbutyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate
CID 165104578
2-(3-Hydroxy-3-methylbutyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylic acid;methyl 2-(3-hydroxy-3-methylbutyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate
CID 165107777
6-[2-[6-(Difluoromethyl)-5-fluoro-2-pyridinyl]-3-pyridinyl]imidazo[1,2-a]pyridine-3-carboxamide;methyl 6-[3-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-2-pyridinyl]pyridine-3-carboxylate
CID 134533161
4,6-Diaminopyrimidine-5-carbonitrile;methyl 2-ethyl-3-pyridin-3-ylimidazo[1,2-a]pyridine-5-carboxylate
CID 144259670

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-2-(3-carbamoylimidazo[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?
The IUPAC name of tert-butyl (E)-2-(3-carbamoylimidazo[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 (CID 159347658) is tert-butyl (E)-2-(3-carbamoylimidazo[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.
What is the SMILES notation for tert-butyl (E)-2-(3-carbamoylimidazo[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?
The canonical SMILES for tert-butyl (E)-2-(3-carbamoylimidazo[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 is Cc1cccc(/C=C(/C(=O)OC(C)(C)C)c2ccc3ncc(C#N)n3c2)n1.Cc1cccc(/C=C(/C(=O)OC(C)(C)C)c2ccc3ncc(C(N)=O)n3c2)n1.
What is the InChIKey of tert-butyl (E)-2-(3-carbamoylimidazo[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?
The InChIKey is LGXVPBKWHNFAHR-BIMXCCMESA-N. The full InChI is InChI=1S/C21H22N4O3.C21H20N4O2/c1-13-6-5-7-15(24-13)10-16(20(27)28-21(2,3)4)14-8-9-18-23-11-17(19(22)26)25(18)12-14;1-14-6-5-7-16(24-14)10-18(20(26)27-21(2,3)4)15-8-9-19-23-12-17(11-22)25(19)13-15/h5-12H,1-4H3,(H2,22,26);5-10,12-13H,1-4H3/b16-10+;18-10+.
What are the key properties of tert-butyl (E)-2-(3-carbamoylimidazo[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?
tert-butyl (E)-2-(3-carbamoylimidazo[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 738.85 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-2-(3-carbamoylimidazo[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 is sourced from PubChem (CID 159347658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).