2-[4-[5-amino-6-[3-[4-[(dimethylamino)methyl]-2-fluorophenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-fluorophenyl]propane-2-sulfinic acid

C25H25F2N5O3S — CID 146249297

IUPAC2-[4-[5-amino-6-[3-[4-[(dimethylamino)methyl]-2-fluorophenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-fluorophenyl]propane-2-sulfinic acid
SMILESCN(C)Cc1ccc(-c2cc(-c3nc(-c4ccc(C(C)(C)S(=O)O)c(F)c4)cnc3N)on2)c(F)c1
InChIInChI=1S/C25H25F2N5O3S/c1-25(2,36(33)34)17-8-6-15(10-19(17)27)21-12-29-24(28)23(30-21)22-11-20(31-35-22)16-7-5-14(9-18(16)26)13-32(3)4/h5-12H,13H2,1-4H3,(H2,28,29)(H,33,34)
InChIKeyPZKCKEVQMNHWHW-UHFFFAOYSA-N
MW513.57 g/mol
LogP4.84
Rot. Bonds7

About 2-[4-[5-amino-6-[3-[4-[(dimethylamino)methyl]-2-fluorophenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-fluorophenyl]propane-2-sulfinic acid

2-[4-[5-amino-6-[3-[4-[(dimethylamino)methyl]-2-fluorophenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-fluorophenyl]propane-2-sulfinic acid (PubChem CID 146249297) has the molecular formula C25H25F2N5O3S and a molecular weight of 513.57 g/mol. Its IUPAC name is 2-[4-[5-amino-6-[3-[4-[(dimethylamino)methyl]-2-fluorophenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-fluorophenyl]propane-2-sulfinic acid.

Molecular Properties

Compound Name2-[4-[5-amino-6-[3-[4-[(dimethylamino)methyl]-2-fluorophenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-fluorophenyl]propane-2-sulfinic acid
PubChem CID146249297
Molecular FormulaC25H25F2N5O3S
Molecular Weight513.57 g/mol
Exact Mass513.16
IUPAC Name2-[4-[5-amino-6-[3-[4-[(dimethylamino)methyl]-2-fluorophenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-fluorophenyl]propane-2-sulfinic acid
SMILESCN(C)Cc1ccc(-c2cc(-c3nc(-c4ccc(C(C)(C)S(=O)O)c(F)c4)cnc3N)on2)c(F)c1
InChIInChI=1S/C25H25F2N5O3S/c1-25(2,36(33)34)17-8-6-15(10-19(17)27)21-12-29-24(28)23(30-21)22-11-20(31-35-22)16-7-5-14(9-18(16)26)13-32(3)4/h5-12H,13H2,1-4H3,(H2,28,29)(H,33,34)
InChIKeyPZKCKEVQMNHWHW-UHFFFAOYSA-N
XLogP4.84
TPSA118.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[5-amino-6-[3-[4-[(dimethylamino)methyl]-2-fluorophenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-fluorophenyl]propane-2-sulfinic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-amino-6-[3-[4-[(dimethylamino)methyl]-2-fluorophenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-fluorophenyl]propane-2-sulfinic acid?
The IUPAC name of 2-[4-[5-amino-6-[3-[4-[(dimethylamino)methyl]-2-fluorophenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-fluorophenyl]propane-2-sulfinic acid (CID 146249297) is 2-[4-[5-amino-6-[3-[4-[(dimethylamino)methyl]-2-fluorophenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-fluorophenyl]propane-2-sulfinic acid.
What is the SMILES notation for 2-[4-[5-amino-6-[3-[4-[(dimethylamino)methyl]-2-fluorophenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-fluorophenyl]propane-2-sulfinic acid?
The canonical SMILES for 2-[4-[5-amino-6-[3-[4-[(dimethylamino)methyl]-2-fluorophenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-fluorophenyl]propane-2-sulfinic acid is CN(C)Cc1ccc(-c2cc(-c3nc(-c4ccc(C(C)(C)S(=O)O)c(F)c4)cnc3N)on2)c(F)c1.
What is the InChIKey of 2-[4-[5-amino-6-[3-[4-[(dimethylamino)methyl]-2-fluorophenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-fluorophenyl]propane-2-sulfinic acid?
The InChIKey is PZKCKEVQMNHWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O3S/c1-25(2,36(33)34)17-8-6-15(10-19(17)27)21-12-29-24(28)23(30-21)22-11-20(31-35-22)16-7-5-14(9-18(16)26)13-32(3)4/h5-12H,13H2,1-4H3,(H2,28,29)(H,33,34).
What are the key properties of 2-[4-[5-amino-6-[3-[4-[(dimethylamino)methyl]-2-fluorophenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-fluorophenyl]propane-2-sulfinic acid?
2-[4-[5-amino-6-[3-[4-[(dimethylamino)methyl]-2-fluorophenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-fluorophenyl]propane-2-sulfinic acid has a molecular weight of 513.57 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-amino-6-[3-[4-[(dimethylamino)methyl]-2-fluorophenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-2-fluorophenyl]propane-2-sulfinic acid is sourced from PubChem (CID 146249297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).