2-[3-[5-amino-6-(2-pyrimidin-5-ylethynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide

C20H15F3N6O2 — CID 150621923

IUPAC2-[3-[5-amino-6-(2-pyrimidin-5-ylethynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide
SMILESCc1ccc(C(O)(C(N)=O)C(F)(F)F)cc1-c1cnc(N)c(C#Cc2cncnc2)n1
InChIInChI=1S/C20H15F3N6O2/c1-11-2-4-13(19(31,18(25)30)20(21,22)23)6-14(11)16-9-28-17(24)15(29-16)5-3-12-7-26-10-27-8-12/h2,4,6-10,31H,1H3,(H2,24,28)(H2,25,30)
InChIKeyIWBXVTNOQYESNT-UHFFFAOYSA-N
MW428.37 g/mol
LogP1.46
Rot. Bonds3

About 2-[3-[5-amino-6-(2-pyrimidin-5-ylethynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide

2-[3-[5-amino-6-(2-pyrimidin-5-ylethynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide (PubChem CID 150621923) has the molecular formula C20H15F3N6O2 and a molecular weight of 428.37 g/mol. Its IUPAC name is 2-[3-[5-amino-6-(2-pyrimidin-5-ylethynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide.

Molecular Properties

Compound Name2-[3-[5-amino-6-(2-pyrimidin-5-ylethynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide
PubChem CID150621923
Molecular FormulaC20H15F3N6O2
Molecular Weight428.37 g/mol
Exact Mass428.12
IUPAC Name2-[3-[5-amino-6-(2-pyrimidin-5-ylethynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide
SMILESCc1ccc(C(O)(C(N)=O)C(F)(F)F)cc1-c1cnc(N)c(C#Cc2cncnc2)n1
InChIInChI=1S/C20H15F3N6O2/c1-11-2-4-13(19(31,18(25)30)20(21,22)23)6-14(11)16-9-28-17(24)15(29-16)5-3-12-7-26-10-27-8-12/h2,4,6-10,31H,1H3,(H2,24,28)(H2,25,30)
InChIKeyIWBXVTNOQYESNT-UHFFFAOYSA-N
XLogP1.46
TPSA140.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3-[5-amino-6-(2-pyrimidin-5-ylethynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10738057, Example 169
CID 138561173
US10738057, Example 82
CID 138561469
US10738057, Example 89
CID 138561488
US10738057, Example 118
CID 138561498
US10738057, Example 31
CID 138561641
US10738057, Example 77
CID 138561656
US10738057, Example 128
CID 138561669
US10738057, Example 32
CID 138561694
US10738057, Example 120
CID 138562071
US10738057, Example 129
CID 138562319
US10738057, Example 255
CID 138619343
US10738057, Example 173
CID 138619472

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-amino-6-(2-pyrimidin-5-ylethynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
The IUPAC name of 2-[3-[5-amino-6-(2-pyrimidin-5-ylethynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide (CID 150621923) is 2-[3-[5-amino-6-(2-pyrimidin-5-ylethynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide.
What is the SMILES notation for 2-[3-[5-amino-6-(2-pyrimidin-5-ylethynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
The canonical SMILES for 2-[3-[5-amino-6-(2-pyrimidin-5-ylethynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide is Cc1ccc(C(O)(C(N)=O)C(F)(F)F)cc1-c1cnc(N)c(C#Cc2cncnc2)n1.
What is the InChIKey of 2-[3-[5-amino-6-(2-pyrimidin-5-ylethynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
The InChIKey is IWBXVTNOQYESNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O2/c1-11-2-4-13(19(31,18(25)30)20(21,22)23)6-14(11)16-9-28-17(24)15(29-16)5-3-12-7-26-10-27-8-12/h2,4,6-10,31H,1H3,(H2,24,28)(H2,25,30).
What are the key properties of 2-[3-[5-amino-6-(2-pyrimidin-5-ylethynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
2-[3-[5-amino-6-(2-pyrimidin-5-ylethynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide has a molecular weight of 428.37 g/mol, XLogP of 1.46, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-amino-6-(2-pyrimidin-5-ylethynyl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide is sourced from PubChem (CID 150621923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).