3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]azetidine-1-carboxylic acid

C17H15FN6O2 — CID 57461711

IUPAC3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]azetidine-1-carboxylic acid
SMILESNc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CN(C(=O)O)C2)n1
InChIInChI=1S/C17H15FN6O2/c18-11-3-1-10(2-4-11)14-15(13-5-6-20-16(19)22-13)24(9-21-14)12-7-23(8-12)17(25)26/h1-6,9,12H,7-8H2,(H,25,26)(H2,19,20,22)
InChIKeySQLVVONBWVPHBC-UHFFFAOYSA-N
MW354.35 g/mol
LogP2.26
Rot. Bonds3

About 3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]azetidine-1-carboxylic acid

3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]azetidine-1-carboxylic acid (PubChem CID 57461711) has the molecular formula C17H15FN6O2 and a molecular weight of 354.35 g/mol. Its IUPAC name is 3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]azetidine-1-carboxylic acid
PubChem CID57461711
Molecular FormulaC17H15FN6O2
Molecular Weight354.35 g/mol
Exact Mass354.12
IUPAC Name3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]azetidine-1-carboxylic acid
SMILESNc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CN(C(=O)O)C2)n1
InChIInChI=1S/C17H15FN6O2/c18-11-3-1-10(2-4-11)14-15(13-5-6-20-16(19)22-13)24(9-21-14)12-7-23(8-12)17(25)26/h1-6,9,12H,7-8H2,(H,25,26)(H2,19,20,22)
InChIKeySQLVVONBWVPHBC-UHFFFAOYSA-N
XLogP2.26
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]azetidine-1-carboxylic acid?
The IUPAC name of 3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]azetidine-1-carboxylic acid (CID 57461711) is 3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]azetidine-1-carboxylic acid is Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CN(C(=O)O)C2)n1.
What is the InChIKey of 3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]azetidine-1-carboxylic acid?
The InChIKey is SQLVVONBWVPHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN6O2/c18-11-3-1-10(2-4-11)14-15(13-5-6-20-16(19)22-13)24(9-21-14)12-7-23(8-12)17(25)26/h1-6,9,12H,7-8H2,(H,25,26)(H2,19,20,22).
What are the key properties of 3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]azetidine-1-carboxylic acid?
3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]azetidine-1-carboxylic acid has a molecular weight of 354.35 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]azetidine-1-carboxylic acid is sourced from PubChem (CID 57461711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).