ethane;ethyl 4-[[4-[2-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzoate;methane;(Z)-N-propan-2-ylpent-3-en-2-imine

C33H43F3N6O2 — CID 143928140

IUPACethane;ethyl 4-[[4-[2-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzoate;methane;(Z)-N-propan-2-ylpent-3-en-2-imine
SMILESC.C/C=C\C(C)=N\C(C)C.CC.CCOC(=O)c1ccc(Nc2nccc(-c3c(C)nc4ccc(C(F)(F)F)cn34)n2)cc1
InChIInChI=1S/C22H18F3N5O2.C8H15N.C2H6.CH4/c1-3-32-20(31)14-4-7-16(8-5-14)28-21-26-11-10-17(29-21)19-13(2)27-18-9-6-15(12-30(18)19)22(23,24)25;1-5-6-8(4)9-7(2)3;1-2;/h4-12H,3H2,1-2H3,(H,26,28,29);5-7H,1-4H3;1-2H3;1H4/b;6-5-,9-8+;;
InChIKeyWRSWJZKRTQKZMY-PHURXURGSA-N
MW612.74 g/mol
LogP9.13
Rot. Bonds7

About ethane;ethyl 4-[[4-[2-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzoate;methane;(Z)-N-propan-2-ylpent-3-en-2-imine

ethane;ethyl 4-[[4-[2-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzoate;methane;(Z)-N-propan-2-ylpent-3-en-2-imine (PubChem CID 143928140) has the molecular formula C33H43F3N6O2 and a molecular weight of 612.74 g/mol. Its IUPAC name is ethane;ethyl 4-[[4-[2-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzoate;methane;(Z)-N-propan-2-ylpent-3-en-2-imine.

Molecular Properties

Compound Nameethane;ethyl 4-[[4-[2-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzoate;methane;(Z)-N-propan-2-ylpent-3-en-2-imine
PubChem CID143928140
Molecular FormulaC33H43F3N6O2
Molecular Weight612.74 g/mol
Exact Mass612.34
IUPAC Nameethane;ethyl 4-[[4-[2-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzoate;methane;(Z)-N-propan-2-ylpent-3-en-2-imine
SMILESC.C/C=C\C(C)=N\C(C)C.CC.CCOC(=O)c1ccc(Nc2nccc(-c3c(C)nc4ccc(C(F)(F)F)cn34)n2)cc1
InChIInChI=1S/C22H18F3N5O2.C8H15N.C2H6.CH4/c1-3-32-20(31)14-4-7-16(8-5-14)28-21-26-11-10-17(29-21)19-13(2)27-18-9-6-15(12-30(18)19)22(23,24)25;1-5-6-8(4)9-7(2)3;1-2;/h4-12H,3H2,1-2H3,(H,26,28,29);5-7H,1-4H3;1-2H3;1H4/b;6-5-,9-8+;;
InChIKeyWRSWJZKRTQKZMY-PHURXURGSA-N
XLogP9.13
TPSA93.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.74
LogP ≤ 59.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethane;ethyl 4-[[4-[2-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzoate;methane;(Z)-N-propan-2-ylpent-3-en-2-imine with MolForge

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Related Compounds

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CID 146316027
Ethyl 4-((2-(pyridin-3-yl)quinazolin-4-yl)amino)benzoate
CID 1186128
Ethyl 1-ethyl-2-pyridin-2-ylbenzimidazole-5-carboxylate
CID 4782702
4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-5H-pyrimido[5,4-b]indole-8-carboxylic acid methyl ester
CID 11247947
4-[(2-Chloro-9-propan-2-ylpurin-6-yl)amino]benzoic acid
CID 16746121
methyl 4-(3-(4-(3-ethyl-7-morpholino-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)phenyl)ureido)benzoate
CID 44187951
4-[(3-Phenyltriazolo[4,5-d]pyrimidin-5-yl)amino]benzoic acid
CID 44448320
methyl 4-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzoate
CID 54771763
Methyl 9-(3-purin-7-ylpropyl)-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57397331
Methyl 5-(3-cyclopropyl-6-fluoroimidazo[1,2-a]pyridin-2-yl)pyridine-3-carboxylate
CID 89471867
Ethyl 2-(cyclohexylamino)-5,6-dihydropyrimido[5,4-g]indolizine-8-carboxylate
CID 151934246

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-[[4-[2-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzoate;methane;(Z)-N-propan-2-ylpent-3-en-2-imine?
The IUPAC name of ethane;ethyl 4-[[4-[2-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzoate;methane;(Z)-N-propan-2-ylpent-3-en-2-imine (CID 143928140) is ethane;ethyl 4-[[4-[2-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzoate;methane;(Z)-N-propan-2-ylpent-3-en-2-imine.
What is the SMILES notation for ethane;ethyl 4-[[4-[2-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzoate;methane;(Z)-N-propan-2-ylpent-3-en-2-imine?
The canonical SMILES for ethane;ethyl 4-[[4-[2-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzoate;methane;(Z)-N-propan-2-ylpent-3-en-2-imine is C.C/C=C\C(C)=N\C(C)C.CC.CCOC(=O)c1ccc(Nc2nccc(-c3c(C)nc4ccc(C(F)(F)F)cn34)n2)cc1.
What is the InChIKey of ethane;ethyl 4-[[4-[2-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzoate;methane;(Z)-N-propan-2-ylpent-3-en-2-imine?
The InChIKey is WRSWJZKRTQKZMY-PHURXURGSA-N. The full InChI is InChI=1S/C22H18F3N5O2.C8H15N.C2H6.CH4/c1-3-32-20(31)14-4-7-16(8-5-14)28-21-26-11-10-17(29-21)19-13(2)27-18-9-6-15(12-30(18)19)22(23,24)25;1-5-6-8(4)9-7(2)3;1-2;/h4-12H,3H2,1-2H3,(H,26,28,29);5-7H,1-4H3;1-2H3;1H4/b;6-5-,9-8+;;.
What are the key properties of ethane;ethyl 4-[[4-[2-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzoate;methane;(Z)-N-propan-2-ylpent-3-en-2-imine?
ethane;ethyl 4-[[4-[2-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzoate;methane;(Z)-N-propan-2-ylpent-3-en-2-imine has a molecular weight of 612.74 g/mol, XLogP of 9.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-[[4-[2-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzoate;methane;(Z)-N-propan-2-ylpent-3-en-2-imine is sourced from PubChem (CID 143928140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).