2-[[2-fluoro-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoyl]amino]propanoic acid

C28H22FN5O3 — CID 67224078

IUPAC2-[[2-fluoro-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1ccc(-c2cnc3ncc(C4(c5ccc6ncccc6c5)CC4)n3c2)cc1F)C(=O)O
InChIInChI=1S/C28H22FN5O3/c1-16(26(36)37)33-25(35)21-6-4-17(12-22(21)29)19-13-31-27-32-14-24(34(27)15-19)28(8-9-28)20-5-7-23-18(11-20)3-2-10-30-23/h2-7,10-16H,8-9H2,1H3,(H,33,35)(H,36,37)
InChIKeyVTEQWDHOTKNMIW-UHFFFAOYSA-N
MW495.51 g/mol
LogP4.37
Rot. Bonds6

About 2-[[2-fluoro-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoyl]amino]propanoic acid

2-[[2-fluoro-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoyl]amino]propanoic acid (PubChem CID 67224078) has the molecular formula C28H22FN5O3 and a molecular weight of 495.51 g/mol. Its IUPAC name is 2-[[2-fluoro-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-fluoro-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoyl]amino]propanoic acid
PubChem CID67224078
Molecular FormulaC28H22FN5O3
Molecular Weight495.51 g/mol
Exact Mass495.17
IUPAC Name2-[[2-fluoro-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1ccc(-c2cnc3ncc(C4(c5ccc6ncccc6c5)CC4)n3c2)cc1F)C(=O)O
InChIInChI=1S/C28H22FN5O3/c1-16(26(36)37)33-25(35)21-6-4-17(12-22(21)29)19-13-31-27-32-14-24(34(27)15-19)28(8-9-28)20-5-7-23-18(11-20)3-2-10-30-23/h2-7,10-16H,8-9H2,1H3,(H,33,35)(H,36,37)
InChIKeyVTEQWDHOTKNMIW-UHFFFAOYSA-N
XLogP4.37
TPSA109.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-N-(2-methoxypropyl)-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide
CID 90999657
2-chloro-N-(1-pyridin-2-ylethyl)-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide
CID 59420971
2-(fluoromethyl)-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide
CID 90919373
2-tert-butyl-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoic acid;4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoic acid
CID 68812981
N-[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide
CID 67223806
2-fluoro-N-[(3R)-oxolan-3-yl]-4-[3-(1-quinolin-6-ylcycloprop-2-en-1-yl)imidazo[1,2-a]pyrimidin-6-yl]benzamide
CID 68806587
methyl 3-fluoro-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoate
CID 67223734
6-[1-[6-(2-fluorophenyl)imidazo[1,2-a]pyrimidin-3-yl]cyclopropyl]quinoline
CID 141215062
N-[1-(2-methylcycloocta-1,5,7-trien-1-yl)ethyl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide
CID 163613287
N-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide
CID 74395988
methyl N-fluoro-N-[[4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methyl]carbamate
CID 87315323
3-[[2-fluoro-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]phenyl]methyl]-1,3-oxazolidin-2-one
CID 25145094

Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-fluoro-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoyl]amino]propanoic acid (CID 67224078) is 2-[[2-fluoro-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-fluoro-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-fluoro-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoyl]amino]propanoic acid is CC(NC(=O)c1ccc(-c2cnc3ncc(C4(c5ccc6ncccc6c5)CC4)n3c2)cc1F)C(=O)O.
What is the InChIKey of 2-[[2-fluoro-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoyl]amino]propanoic acid?
The InChIKey is VTEQWDHOTKNMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5O3/c1-16(26(36)37)33-25(35)21-6-4-17(12-22(21)29)19-13-31-27-32-14-24(34(27)15-19)28(8-9-28)20-5-7-23-18(11-20)3-2-10-30-23/h2-7,10-16H,8-9H2,1H3,(H,33,35)(H,36,37).
What are the key properties of 2-[[2-fluoro-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoyl]amino]propanoic acid?
2-[[2-fluoro-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoyl]amino]propanoic acid has a molecular weight of 495.51 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 67224078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).