3-(3-fluorophenyl)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid

C22H15F2N5O2S — CID 145401977

IUPAC3-(3-fluorophenyl)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
SMILESO=C(O)CC(Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2sccc12)c1cccc(F)c1
InChIInChI=1S/C22H15F2N5O2S/c23-12-3-1-2-11(6-12)17(8-18(30)31)27-20-14-4-5-32-22(14)29-21(28-20)16-10-26-19-15(16)7-13(24)9-25-19/h1-7,9-10,17H,8H2,(H,25,26)(H,30,31)(H,27,28,29)
InChIKeyYEIYPSOKIZZFSB-UHFFFAOYSA-N
MW451.46 g/mol
LogP5.14
Rot. Bonds6

About 3-(3-fluorophenyl)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid

3-(3-fluorophenyl)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid (PubChem CID 145401977) has the molecular formula C22H15F2N5O2S and a molecular weight of 451.46 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-(3-fluorophenyl)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
PubChem CID145401977
Molecular FormulaC22H15F2N5O2S
Molecular Weight451.46 g/mol
Exact Mass451.09
IUPAC Name3-(3-fluorophenyl)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
SMILESO=C(O)CC(Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2sccc12)c1cccc(F)c1
InChIInChI=1S/C22H15F2N5O2S/c23-12-3-1-2-11(6-12)17(8-18(30)31)27-20-14-4-5-32-22(14)29-21(28-20)16-10-26-19-15(16)7-13(24)9-25-19/h1-7,9-10,17H,8H2,(H,25,26)(H,30,31)(H,27,28,29)
InChIKeyYEIYPSOKIZZFSB-UHFFFAOYSA-N
XLogP5.14
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.46
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(3-fluorophenyl)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic 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

(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-hydroxybicyclo[2.2.2]octane-2-carboxamide
CID 167449447
3-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]propanoic acid
CID 126733456
(3S)-5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-(fluoromethyl)-4-methylpentanoic acid
CID 126733426
5,5,5-trifluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
CID 71251260
(3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
CID 145401941
5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-(fluoromethyl)-4-methylpentanoic acid
CID 159891063
2-[1-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]amino]ethyl]-4-methylpent-4-enoic acid
CID 142296670
3-[[8-carbamoyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228764
(3R)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-3-(1-methylcyclopentyl)propanoic acid
CID 71251347
3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-4,4-dimethylhexanoic acid
CID 71251265
(3S)-3-[[2-(2,3-dichlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 71239753
ethane;5-fluoro-3-(5-fluoropyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 144524176

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of 3-(3-fluorophenyl)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid (CID 145401977) is 3-(3-fluorophenyl)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for 3-(3-fluorophenyl)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for 3-(3-fluorophenyl)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid is O=C(O)CC(Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2sccc12)c1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenyl)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is YEIYPSOKIZZFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N5O2S/c23-12-3-1-2-11(6-12)17(8-18(30)31)27-20-14-4-5-32-22(14)29-21(28-20)16-10-26-19-15(16)7-13(24)9-25-19/h1-7,9-10,17H,8H2,(H,25,26)(H,30,31)(H,27,28,29).
What are the key properties of 3-(3-fluorophenyl)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid?
3-(3-fluorophenyl)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 451.46 g/mol, XLogP of 5.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 145401977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).