(2R)-2-[[6-ethyl-5-[3-(4-fluorophenoxy)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid

C23H20FN3O3S — CID 155532216

IUPAC(2R)-2-[[6-ethyl-5-[3-(4-fluorophenoxy)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
SMILESCCc1sc2ncnc(N[C@H](C)C(=O)O)c2c1-c1cccc(Oc2ccc(F)cc2)c1
InChIInChI=1S/C23H20FN3O3S/c1-3-18-19(20-21(27-13(2)23(28)29)25-12-26-22(20)31-18)14-5-4-6-17(11-14)30-16-9-7-15(24)8-10-16/h4-13H,3H2,1-2H3,(H,28,29)(H,25,26,27)/t13-/m1/s1
InChIKeyQKPIJRIFEBBRFI-CYBMUJFWSA-N
MW437.50 g/mol
LogP5.74
Rot. Bonds7

About (2R)-2-[[6-ethyl-5-[3-(4-fluorophenoxy)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid

(2R)-2-[[6-ethyl-5-[3-(4-fluorophenoxy)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid (PubChem CID 155532216) has the molecular formula C23H20FN3O3S and a molecular weight of 437.50 g/mol. Its IUPAC name is (2R)-2-[[6-ethyl-5-[3-(4-fluorophenoxy)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[6-ethyl-5-[3-(4-fluorophenoxy)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
PubChem CID155532216
Molecular FormulaC23H20FN3O3S
Molecular Weight437.50 g/mol
Exact Mass437.12
IUPAC Name(2R)-2-[[6-ethyl-5-[3-(4-fluorophenoxy)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
SMILESCCc1sc2ncnc(N[C@H](C)C(=O)O)c2c1-c1cccc(Oc2ccc(F)cc2)c1
InChIInChI=1S/C23H20FN3O3S/c1-3-18-19(20-21(27-13(2)23(28)29)25-12-26-22(20)31-18)14-5-4-6-17(11-14)30-16-9-7-15(24)8-10-16/h4-13H,3H2,1-2H3,(H,28,29)(H,25,26,27)/t13-/m1/s1
InChIKeyQKPIJRIFEBBRFI-CYBMUJFWSA-N
XLogP5.74
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[6-ethyl-5-[3-(4-fluorophenoxy)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[6-ethyl-5-(4-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
CID 155514893
(2R)-2-[[6-ethyl-5-(3-hydroxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylacetic acid
CID 155524558
2-[[6-ethyl-5-(1H-indol-7-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 135340356
(2R)-2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid
CID 135340293
2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(2-methylphenyl)propanoic acid
CID 135340127
2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 4076019
2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-4-phenylbutanoic acid
CID 135340251
2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 135340121
(2R)-2-[[5-(3,5-dichloro-4-hydroxy-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 135340238
(2R)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid
CID 919487
5-(4-bromophenyl)-6-ethyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-amine
CID 84555580
(2S)-2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]propanoic acid
CID 120964282

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-ethyl-5-[3-(4-fluorophenoxy)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[6-ethyl-5-[3-(4-fluorophenoxy)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid (CID 155532216) is (2R)-2-[[6-ethyl-5-[3-(4-fluorophenoxy)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[6-ethyl-5-[3-(4-fluorophenoxy)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[6-ethyl-5-[3-(4-fluorophenoxy)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid is CCc1sc2ncnc(N[C@H](C)C(=O)O)c2c1-c1cccc(Oc2ccc(F)cc2)c1.
What is the InChIKey of (2R)-2-[[6-ethyl-5-[3-(4-fluorophenoxy)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is QKPIJRIFEBBRFI-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H20FN3O3S/c1-3-18-19(20-21(27-13(2)23(28)29)25-12-26-22(20)31-18)14-5-4-6-17(11-14)30-16-9-7-15(24)8-10-16/h4-13H,3H2,1-2H3,(H,28,29)(H,25,26,27)/t13-/m1/s1.
What are the key properties of (2R)-2-[[6-ethyl-5-[3-(4-fluorophenoxy)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid?
(2R)-2-[[6-ethyl-5-[3-(4-fluorophenoxy)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 437.50 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-ethyl-5-[3-(4-fluorophenoxy)phenyl]thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 155532216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).