(2S)-2-[[6-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid

C26H22FN3O3 — CID 10072096

IUPAC(2S)-2-[[6-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)Nc1cc(-c2ccc(OCc3cccc(F)c3)cc2)ncn1
InChIInChI=1S/C26H22FN3O3/c27-21-8-4-7-19(13-21)16-33-22-11-9-20(10-12-22)23-15-25(29-17-28-23)30-24(26(31)32)14-18-5-2-1-3-6-18/h1-13,15,17,24H,14,16H2,(H,31,32)(H,28,29,30)/t24-/m0/s1
InChIKeyCDYAZGSXKBVOFC-DEOSSOPVSA-N
MW443.48 g/mol
LogP4.97
Rot. Bonds9

About (2S)-2-[[6-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid

(2S)-2-[[6-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid (PubChem CID 10072096) has the molecular formula C26H22FN3O3 and a molecular weight of 443.48 g/mol. Its IUPAC name is (2S)-2-[[6-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[6-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
PubChem CID10072096
Molecular FormulaC26H22FN3O3
Molecular Weight443.48 g/mol
Exact Mass443.16
IUPAC Name(2S)-2-[[6-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)Nc1cc(-c2ccc(OCc3cccc(F)c3)cc2)ncn1
InChIInChI=1S/C26H22FN3O3/c27-21-8-4-7-19(13-21)16-33-22-11-9-20(10-12-22)23-15-25(29-17-28-23)30-24(26(31)32)14-18-5-2-1-3-6-18/h1-13,15,17,24H,14,16H2,(H,31,32)(H,28,29,30)/t24-/m0/s1
InChIKeyCDYAZGSXKBVOFC-DEOSSOPVSA-N
XLogP4.97
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[6-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

LP533401
CID 44560455
2-Fluoro-5-{2-methoxy-6-[2-(4-methoxy-phenyl)-ethylamino]-pyrimidin-4-yl}-benzoic acid
CID 11696919
Bay-73-1449
CID 11743147
(2S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(5-(2-fluorophenyl)pyrimidin-4-ylamino)propanoic acid
CID 10180692
2-[[6-(4-Methoxyphenyl)pyrimidin-4-yl]amino]-1-phenylethanol
CID 44204428
(1R)-1-Phenyl-2-[(6-{4-[(trifluoromethyl)oxy]phenyl}pyrimidin-4-yl)amino]ethanol
CID 44204534
(1R)-2-[[6-[4-ethoxy-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethanol
CID 44204535
(1R)-2-[[6-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]amino]-1-phenylethanol
CID 44204720
(2S)-2-[2-Methoxy-6-(3-methoxy-phenyl)-pyrimidin-4-ylamino]-3-(4-methoxy-phenyl)-propionic acid
CID 53319215
2-(4-(5-Allyl-2-(4-methoxyphenyl)-6-methylpyrimidin-4-ylamino)phenyl)acetic acid
CID 54586015
(2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-phenylpropanamide
CID 57407346
(1R)-2-[[6-(4-methoxy-3-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethanol
CID 57918481

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[6-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid (CID 10072096) is (2S)-2-[[6-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[6-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[6-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)Nc1cc(-c2ccc(OCc3cccc(F)c3)cc2)ncn1.
What is the InChIKey of (2S)-2-[[6-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
The InChIKey is CDYAZGSXKBVOFC-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H22FN3O3/c27-21-8-4-7-19(13-21)16-33-22-11-9-20(10-12-22)23-15-25(29-17-28-23)30-24(26(31)32)14-18-5-2-1-3-6-18/h1-13,15,17,24H,14,16H2,(H,31,32)(H,28,29,30)/t24-/m0/s1.
What are the key properties of (2S)-2-[[6-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid?
(2S)-2-[[6-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid has a molecular weight of 443.48 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10072096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).