2-[3-[8-amino-6-(2-cyclopropylethynyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoropropan-2-ol

C21H19F3N4O — CID 138562246

IUPAC2-[3-[8-amino-6-(2-cyclopropylethynyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoropropan-2-ol
SMILESCc1ccc(C(C)(O)C(F)(F)F)cc1-c1cnc2c(N)nc(C#CC3CC3)cn12
InChIInChI=1S/C21H19F3N4O/c1-12-3-7-14(20(2,29)21(22,23)24)9-16(12)17-10-26-19-18(25)27-15(11-28(17)19)8-6-13-4-5-13/h3,7,9-11,13,29H,4-5H2,1-2H3,(H2,25,27)
InChIKeyLWHKKLDRFTUPNH-UHFFFAOYSA-N
MW400.40 g/mol
LogP3.82
Rot. Bonds2

About 2-[3-[8-amino-6-(2-cyclopropylethynyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoropropan-2-ol

2-[3-[8-amino-6-(2-cyclopropylethynyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 138562246) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is 2-[3-[8-amino-6-(2-cyclopropylethynyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[3-[8-amino-6-(2-cyclopropylethynyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoropropan-2-ol
PubChem CID138562246
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name2-[3-[8-amino-6-(2-cyclopropylethynyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoropropan-2-ol
SMILESCc1ccc(C(C)(O)C(F)(F)F)cc1-c1cnc2c(N)nc(C#CC3CC3)cn12
InChIInChI=1S/C21H19F3N4O/c1-12-3-7-14(20(2,29)21(22,23)24)9-16(12)17-10-26-19-18(25)27-15(11-28(17)19)8-6-13-4-5-13/h3,7,9-11,13,29H,4-5H2,1-2H3,(H2,25,27)
InChIKeyLWHKKLDRFTUPNH-UHFFFAOYSA-N
XLogP3.82
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

TP003
CID 10001434
3-[8-Amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol
CID 44468332
2-[2-Fluoro-5-[8-fluoro-7-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]benzonitrile
CID 10000391
1-[4-(8-Amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)phenyl]-1-phenylethanol
CID 44539387
2-(5-(6-Fluoroimidazo[1,2-a]pyridin-2-yl)pyridin-3-yl)propan-2-ol
CID 86730379
2-(5-(6-Fluoro-3-methylimidazo[1,2-a]pyridin-2-yl)pyridin-3-yl)propan-2-ol
CID 86730381
2-[5-(3-Cyclopropyl-6-fluoroimidazo[1,2-a]pyridin-2-yl)-3-pyridinyl]propan-2-ol
CID 89471892
3,5-Difluoro-4-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propan-2-ylimidazo[1,2-a]pyrazin-3-yl]phenol
CID 137287267
4-[2-Cyclopropyl-6-[4-fluoro-3-(perfluoroethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol
CID 137287269
4-[2-Cyclopropyl-6-(4-fluoro-3-propan-2-ylphenyl)imidazo[1,2-a]pyrazin-3-yl]-3,5-difluorophenol
CID 137301405
3,5-Difluoro-4-[2-propan-2-yl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]phenol
CID 142401399
3-Fluoro-4-[2-propan-2-yl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]phenol
CID 142401436

Frequently Asked Questions

What is the IUPAC name of 2-[3-[8-amino-6-(2-cyclopropylethynyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-[3-[8-amino-6-(2-cyclopropylethynyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoropropan-2-ol (CID 138562246) is 2-[3-[8-amino-6-(2-cyclopropylethynyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-[3-[8-amino-6-(2-cyclopropylethynyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-[3-[8-amino-6-(2-cyclopropylethynyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoropropan-2-ol is Cc1ccc(C(C)(O)C(F)(F)F)cc1-c1cnc2c(N)nc(C#CC3CC3)cn12.
What is the InChIKey of 2-[3-[8-amino-6-(2-cyclopropylethynyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is LWHKKLDRFTUPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O/c1-12-3-7-14(20(2,29)21(22,23)24)9-16(12)17-10-26-19-18(25)27-15(11-28(17)19)8-6-13-4-5-13/h3,7,9-11,13,29H,4-5H2,1-2H3,(H2,25,27).
What are the key properties of 2-[3-[8-amino-6-(2-cyclopropylethynyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoropropan-2-ol?
2-[3-[8-amino-6-(2-cyclopropylethynyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 400.40 g/mol, XLogP of 3.82, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[8-amino-6-(2-cyclopropylethynyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 138562246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).