2-[[5-fluoro-6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-pyridin-2-ylpropanoic acid

C25H21FN4O3 — CID 58629312

IUPAC2-[[5-fluoro-6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-pyridin-2-ylpropanoic acid
SMILESO=C(O)C(Cc1ccccn1)Nc1ncnc(-c2ccc(OCc3ccccc3)cc2)c1F
InChIInChI=1S/C25H21FN4O3/c26-22-23(18-9-11-20(12-10-18)33-15-17-6-2-1-3-7-17)28-16-29-24(22)30-21(25(31)32)14-19-8-4-5-13-27-19/h1-13,16,21H,14-15H2,(H,31,32)(H,28,29,30)
InChIKeyKGHUOPHTKNBVGZ-UHFFFAOYSA-N
MW444.47 g/mol
LogP4.36
Rot. Bonds9

About 2-[[5-fluoro-6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-pyridin-2-ylpropanoic acid

2-[[5-fluoro-6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-pyridin-2-ylpropanoic acid (PubChem CID 58629312) has the molecular formula C25H21FN4O3 and a molecular weight of 444.47 g/mol. Its IUPAC name is 2-[[5-fluoro-6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-pyridin-2-ylpropanoic acid.

Molecular Properties

Compound Name2-[[5-fluoro-6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-pyridin-2-ylpropanoic acid
PubChem CID58629312
Molecular FormulaC25H21FN4O3
Molecular Weight444.47 g/mol
Exact Mass444.16
IUPAC Name2-[[5-fluoro-6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-pyridin-2-ylpropanoic acid
SMILESO=C(O)C(Cc1ccccn1)Nc1ncnc(-c2ccc(OCc3ccccc3)cc2)c1F
InChIInChI=1S/C25H21FN4O3/c26-22-23(18-9-11-20(12-10-18)33-15-17-6-2-1-3-7-17)28-16-29-24(22)30-21(25(31)32)14-19-8-4-5-13-27-19/h1-13,16,21H,14-15H2,(H,31,32)(H,28,29,30)
InChIKeyKGHUOPHTKNBVGZ-UHFFFAOYSA-N
XLogP4.36
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[5-formyl-6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 86604690
2-[[6-[4-(2-phenylethoxy)phenyl]pyrimidin-4-yl]amino]-3-pyridin-2-ylpropanoic acid
CID 58629336
3-phenyl-2-[[6-[4-(pyridin-4-ylmethoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid
CID 58629209
3-phenyl-2-[[4-(4-phenylmethoxyphenyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 58629361
2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid
CID 135364521
2-[[6-[4-[(2-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 58629333
tert-butyl 2-[4-[[2-(4-phenylmethoxyphenyl)benzoyl]amino]anilino]-3-pyridin-2-ylpropanoate
CID 90762058
(2S)-3-phenyl-2-[(5-phenylmethoxypyrimidin-4-yl)amino]propanoic acid
CID 10427887
(2S)-2-(carboxyamino)-3-pyridin-2-ylpropanoic acid
CID 90150229
2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]heptanoic acid
CID 142893994
(2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 58683370
2-(phenylmethoxycarbonylamino)-4-pyridin-2-ylbutanoic acid
CID 103666139

Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-pyridin-2-ylpropanoic acid?
The IUPAC name of 2-[[5-fluoro-6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-pyridin-2-ylpropanoic acid (CID 58629312) is 2-[[5-fluoro-6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-pyridin-2-ylpropanoic acid.
What is the SMILES notation for 2-[[5-fluoro-6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-pyridin-2-ylpropanoic acid?
The canonical SMILES for 2-[[5-fluoro-6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-pyridin-2-ylpropanoic acid is O=C(O)C(Cc1ccccn1)Nc1ncnc(-c2ccc(OCc3ccccc3)cc2)c1F.
What is the InChIKey of 2-[[5-fluoro-6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-pyridin-2-ylpropanoic acid?
The InChIKey is KGHUOPHTKNBVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3/c26-22-23(18-9-11-20(12-10-18)33-15-17-6-2-1-3-7-17)28-16-29-24(22)30-21(25(31)32)14-19-8-4-5-13-27-19/h1-13,16,21H,14-15H2,(H,31,32)(H,28,29,30).
What are the key properties of 2-[[5-fluoro-6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-pyridin-2-ylpropanoic acid?
2-[[5-fluoro-6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-pyridin-2-ylpropanoic acid has a molecular weight of 444.47 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-pyridin-2-ylpropanoic acid is sourced from PubChem (CID 58629312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).