methyl 3-[[2-(1-phenylethylamino)pyrimidin-4-yl]methyl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylate

C29H24F3N5O2 — CID 142199002

IUPACmethyl 3-[[2-(1-phenylethylamino)pyrimidin-4-yl]methyl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylate
SMILESCOC(=O)c1cccn2c(Cc3ccnc(NC(C)c4ccccc4)n3)c(-c3cccc(C(F)(F)F)c3)nc12
InChIInChI=1S/C29H24F3N5O2/c1-18(19-8-4-3-5-9-19)34-28-33-14-13-22(35-28)17-24-25(20-10-6-11-21(16-20)29(30,31)32)36-26-23(27(38)39-2)12-7-15-37(24)26/h3-16,18H,17H2,1-2H3,(H,33,34,35)
InChIKeyQBIIOMQMRIRGJV-UHFFFAOYSA-N
MW531.54 g/mol
LogP6.36
Rot. Bonds7

About methyl 3-[[2-(1-phenylethylamino)pyrimidin-4-yl]methyl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylate

methyl 3-[[2-(1-phenylethylamino)pyrimidin-4-yl]methyl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylate (PubChem CID 142199002) has the molecular formula C29H24F3N5O2 and a molecular weight of 531.54 g/mol. Its IUPAC name is methyl 3-[[2-(1-phenylethylamino)pyrimidin-4-yl]methyl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(1-phenylethylamino)pyrimidin-4-yl]methyl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylate
PubChem CID142199002
Molecular FormulaC29H24F3N5O2
Molecular Weight531.54 g/mol
Exact Mass531.19
IUPAC Namemethyl 3-[[2-(1-phenylethylamino)pyrimidin-4-yl]methyl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylate
SMILESCOC(=O)c1cccn2c(Cc3ccnc(NC(C)c4ccccc4)n3)c(-c3cccc(C(F)(F)F)c3)nc12
InChIInChI=1S/C29H24F3N5O2/c1-18(19-8-4-3-5-9-19)34-28-33-14-13-22(35-28)17-24-25(20-10-6-11-21(16-20)29(30,31)32)36-26-23(27(38)39-2)12-7-15-37(24)26/h3-16,18H,17H2,1-2H3,(H,33,34,35)
InChIKeyQBIIOMQMRIRGJV-UHFFFAOYSA-N
XLogP6.36
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.54
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[2-(1-phenylethylamino)pyrimidin-4-yl]methyl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylate with MolForge

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Related Compounds

2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 155527082
Imidazo[1,2-a]pyridine-6-carboxylic acid, 2-(3-aminophenyl)-, methyl ester
CID 3845864
Methyl 3-[2-(dipropylamino)-2-oxoethyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxylate
CID 10739343
4-(4-Phenethyl-piperazin-1-yl)-6,7,8,9-tetrahydro-pyrimido[4,5-b]indolizine-10-carboxylic acid methyl ester
CID 10454772
4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-5H-pyrimido[5,4-b]indole-8-carboxylic acid methyl ester
CID 11247947
Methyl 5-(3-cyclopropyl-6-fluoroimidazo[1,2-a]pyridin-2-yl)pyridine-3-carboxylate
CID 89471867
methyl 6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxylate
CID 68027131
US10087188, Example 23
CID 121455635
US10087188, Example 24
CID 121455749
Ethyl 4-(benzylamino)-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxylate
CID 1842066
Methyl 4-(6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-ylamino)benzoate
CID 16021727
Methyl 3-benzyl-2-propylimidazo[1,2-a]pyridine-6-carboxylate
CID 51359030

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(1-phenylethylamino)pyrimidin-4-yl]methyl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylate?
The IUPAC name of methyl 3-[[2-(1-phenylethylamino)pyrimidin-4-yl]methyl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylate (CID 142199002) is methyl 3-[[2-(1-phenylethylamino)pyrimidin-4-yl]methyl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylate.
What is the SMILES notation for methyl 3-[[2-(1-phenylethylamino)pyrimidin-4-yl]methyl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylate?
The canonical SMILES for methyl 3-[[2-(1-phenylethylamino)pyrimidin-4-yl]methyl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylate is COC(=O)c1cccn2c(Cc3ccnc(NC(C)c4ccccc4)n3)c(-c3cccc(C(F)(F)F)c3)nc12.
What is the InChIKey of methyl 3-[[2-(1-phenylethylamino)pyrimidin-4-yl]methyl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylate?
The InChIKey is QBIIOMQMRIRGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N5O2/c1-18(19-8-4-3-5-9-19)34-28-33-14-13-22(35-28)17-24-25(20-10-6-11-21(16-20)29(30,31)32)36-26-23(27(38)39-2)12-7-15-37(24)26/h3-16,18H,17H2,1-2H3,(H,33,34,35).
What are the key properties of methyl 3-[[2-(1-phenylethylamino)pyrimidin-4-yl]methyl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylate?
methyl 3-[[2-(1-phenylethylamino)pyrimidin-4-yl]methyl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylate has a molecular weight of 531.54 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(1-phenylethylamino)pyrimidin-4-yl]methyl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylate is sourced from PubChem (CID 142199002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).