3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]anilino]pyrimidin-4-yl]propanoic acid

C25H22FN5O2 — CID 18353322

IUPAC3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]anilino]pyrimidin-4-yl]propanoic acid
SMILESO=C(O)CC(c1ccc(F)cc1)c1ccnc(Nc2ccc(CNc3ccccn3)cc2)n1
InChIInChI=1S/C25H22FN5O2/c26-19-8-6-18(7-9-19)21(15-24(32)33)22-12-14-28-25(31-22)30-20-10-4-17(5-11-20)16-29-23-3-1-2-13-27-23/h1-14,21H,15-16H2,(H,27,29)(H,32,33)(H,28,30,31)
InChIKeyZUZJVHLFUKXMMA-UHFFFAOYSA-N
MW443.48 g/mol
LogP4.97
Rot. Bonds9

About 3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]anilino]pyrimidin-4-yl]propanoic acid

3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]anilino]pyrimidin-4-yl]propanoic acid (PubChem CID 18353322) has the molecular formula C25H22FN5O2 and a molecular weight of 443.48 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]anilino]pyrimidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]anilino]pyrimidin-4-yl]propanoic acid
PubChem CID18353322
Molecular FormulaC25H22FN5O2
Molecular Weight443.48 g/mol
Exact Mass443.18
IUPAC Name3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]anilino]pyrimidin-4-yl]propanoic acid
SMILESO=C(O)CC(c1ccc(F)cc1)c1ccnc(Nc2ccc(CNc3ccccn3)cc2)n1
InChIInChI=1S/C25H22FN5O2/c26-19-8-6-18(7-9-19)21(15-24(32)33)22-12-14-28-25(31-22)30-20-10-4-17(5-11-20)16-29-23-3-1-2-13-27-23/h1-14,21H,15-16H2,(H,27,29)(H,32,33)(H,28,30,31)
InChIKeyZUZJVHLFUKXMMA-UHFFFAOYSA-N
XLogP4.97
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]anilino]pyrimidin-4-yl]propanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]anilino]pyrimidin-4-yl]propanoic acid (CID 18353322) is 3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]anilino]pyrimidin-4-yl]propanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]anilino]pyrimidin-4-yl]propanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]anilino]pyrimidin-4-yl]propanoic acid is O=C(O)CC(c1ccc(F)cc1)c1ccnc(Nc2ccc(CNc3ccccn3)cc2)n1.
What is the InChIKey of 3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]anilino]pyrimidin-4-yl]propanoic acid?
The InChIKey is ZUZJVHLFUKXMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O2/c26-19-8-6-18(7-9-19)21(15-24(32)33)22-12-14-28-25(31-22)30-20-10-4-17(5-11-20)16-29-23-3-1-2-13-27-23/h1-14,21H,15-16H2,(H,27,29)(H,32,33)(H,28,30,31).
What are the key properties of 3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]anilino]pyrimidin-4-yl]propanoic acid?
3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]anilino]pyrimidin-4-yl]propanoic acid has a molecular weight of 443.48 g/mol, XLogP of 4.97, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-[2-[4-[(pyridin-2-ylamino)methyl]anilino]pyrimidin-4-yl]propanoic acid is sourced from PubChem (CID 18353322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).