3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoic acid

C15H13FN6O4 — CID 67123907

IUPAC3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoic acid
SMILESCC(CC(=O)O)Nc1nc(-c2cnc3ccc(F)cn23)ncc1[N+](=O)[O-]
InChIInChI=1S/C15H13FN6O4/c1-8(4-13(23)24)19-15-11(22(25)26)6-18-14(20-15)10-5-17-12-3-2-9(16)7-21(10)12/h2-3,5-8H,4H2,1H3,(H,23,24)(H,18,19,20)
InChIKeyBVSVNIJUXCYRTE-UHFFFAOYSA-N
MW360.31 g/mol
LogP2.11
Rot. Bonds6

About 3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoic acid

3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoic acid (PubChem CID 67123907) has the molecular formula C15H13FN6O4 and a molecular weight of 360.31 g/mol. Its IUPAC name is 3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoic acid
PubChem CID67123907
Molecular FormulaC15H13FN6O4
Molecular Weight360.31 g/mol
Exact Mass360.10
IUPAC Name3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoic acid
SMILESCC(CC(=O)O)Nc1nc(-c2cnc3ccc(F)cn23)ncc1[N+](=O)[O-]
InChIInChI=1S/C15H13FN6O4/c1-8(4-13(23)24)19-15-11(22(25)26)6-18-14(20-15)10-5-17-12-3-2-9(16)7-21(10)12/h2-3,5-8H,4H2,1H3,(H,23,24)(H,18,19,20)
InChIKeyBVSVNIJUXCYRTE-UHFFFAOYSA-N
XLogP2.11
TPSA135.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoic acid 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

2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-N-(1-methoxypropan-2-yl)-5-nitropyrimidin-4-amine
CID 67124099
2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-N-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-nitropyrimidin-4-amine
CID 67123963
ethyl 4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylate
CID 67123862
5-nitro-N-[(1S)-1-phenylethyl]-2-(6-prop-2-enylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-amine
CID 163423914
3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitro-N-[(1R)-1-pyridin-2-ylethyl]pyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-[(1R)-1-pyridin-2-ylethyl]pyrimidine-4,5-diamine;(1R)-1-pyridin-2-ylethanamine
CID 161460504
2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(1S)-1-(4-fluorophenyl)butyl]amino]pyrimidine-5-carboxamide
CID 67257229
(2R)-2-[1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]ethyl]-3,3-dimethylbutanoic acid
CID 89486080
(3R)-3-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]butanamide
CID 67124089
3-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]methyl]piperidin-1-yl]-3-oxopropanenitrile
CID 161246174
3-(2,3-difluoro-6-nitroanilino)butanoic acid
CID 55086404
(2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
CID 67256778
3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butanoic acid
CID 43471124

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoic acid?
The IUPAC name of 3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoic acid (CID 67123907) is 3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoic acid.
What is the SMILES notation for 3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoic acid?
The canonical SMILES for 3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoic acid is CC(CC(=O)O)Nc1nc(-c2cnc3ccc(F)cn23)ncc1[N+](=O)[O-].
What is the InChIKey of 3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoic acid?
The InChIKey is BVSVNIJUXCYRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN6O4/c1-8(4-13(23)24)19-15-11(22(25)26)6-18-14(20-15)10-5-17-12-3-2-9(16)7-21(10)12/h2-3,5-8H,4H2,1H3,(H,23,24)(H,18,19,20).
What are the key properties of 3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoic acid?
3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoic acid has a molecular weight of 360.31 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoic acid is sourced from PubChem (CID 67123907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).