4-[4-[1-(3-fluorophenyl)ethoxy]-2-(pyrido[2,3-d]pyrimidin-4-ylamino)phenyl]sulfanylphenol

C27H21FN4O2S — CID 66808362

IUPAC4-[4-[1-(3-fluorophenyl)ethoxy]-2-(pyrido[2,3-d]pyrimidin-4-ylamino)phenyl]sulfanylphenol
SMILESCC(Oc1ccc(Sc2ccc(O)cc2)c(Nc2ncnc3ncccc23)c1)c1cccc(F)c1
InChIInChI=1S/C27H21FN4O2S/c1-17(18-4-2-5-19(28)14-18)34-21-9-12-25(35-22-10-7-20(33)8-11-22)24(15-21)32-27-23-6-3-13-29-26(23)30-16-31-27/h2-17,33H,1H3,(H,29,30,31,32)
InChIKeyXNSZJCPNMRRJCA-UHFFFAOYSA-N
MW484.56 g/mol
LogP6.90
Rot. Bonds7

About 4-[4-[1-(3-fluorophenyl)ethoxy]-2-(pyrido[2,3-d]pyrimidin-4-ylamino)phenyl]sulfanylphenol

4-[4-[1-(3-fluorophenyl)ethoxy]-2-(pyrido[2,3-d]pyrimidin-4-ylamino)phenyl]sulfanylphenol (PubChem CID 66808362) has the molecular formula C27H21FN4O2S and a molecular weight of 484.56 g/mol. Its IUPAC name is 4-[4-[1-(3-fluorophenyl)ethoxy]-2-(pyrido[2,3-d]pyrimidin-4-ylamino)phenyl]sulfanylphenol.

Molecular Properties

Compound Name4-[4-[1-(3-fluorophenyl)ethoxy]-2-(pyrido[2,3-d]pyrimidin-4-ylamino)phenyl]sulfanylphenol
PubChem CID66808362
Molecular FormulaC27H21FN4O2S
Molecular Weight484.56 g/mol
Exact Mass484.14
IUPAC Name4-[4-[1-(3-fluorophenyl)ethoxy]-2-(pyrido[2,3-d]pyrimidin-4-ylamino)phenyl]sulfanylphenol
SMILESCC(Oc1ccc(Sc2ccc(O)cc2)c(Nc2ncnc3ncccc23)c1)c1cccc(F)c1
InChIInChI=1S/C27H21FN4O2S/c1-17(18-4-2-5-19(28)14-18)34-21-9-12-25(35-22-10-7-20(33)8-11-22)24(15-21)32-27-23-6-3-13-29-26(23)30-16-31-27/h2-17,33H,1H3,(H,29,30,31,32)
InChIKeyXNSZJCPNMRRJCA-UHFFFAOYSA-N
XLogP6.90
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-[1-(3-fluorophenyl)ethoxy]-2-(pyrido[2,3-d]pyrimidin-4-ylamino)phenyl]sulfanylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(3-fluorophenyl)ethoxy]-2-(pyrido[2,3-d]pyrimidin-4-ylamino)phenyl]sulfanylphenol?
The IUPAC name of 4-[4-[1-(3-fluorophenyl)ethoxy]-2-(pyrido[2,3-d]pyrimidin-4-ylamino)phenyl]sulfanylphenol (CID 66808362) is 4-[4-[1-(3-fluorophenyl)ethoxy]-2-(pyrido[2,3-d]pyrimidin-4-ylamino)phenyl]sulfanylphenol.
What is the SMILES notation for 4-[4-[1-(3-fluorophenyl)ethoxy]-2-(pyrido[2,3-d]pyrimidin-4-ylamino)phenyl]sulfanylphenol?
The canonical SMILES for 4-[4-[1-(3-fluorophenyl)ethoxy]-2-(pyrido[2,3-d]pyrimidin-4-ylamino)phenyl]sulfanylphenol is CC(Oc1ccc(Sc2ccc(O)cc2)c(Nc2ncnc3ncccc23)c1)c1cccc(F)c1.
What is the InChIKey of 4-[4-[1-(3-fluorophenyl)ethoxy]-2-(pyrido[2,3-d]pyrimidin-4-ylamino)phenyl]sulfanylphenol?
The InChIKey is XNSZJCPNMRRJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O2S/c1-17(18-4-2-5-19(28)14-18)34-21-9-12-25(35-22-10-7-20(33)8-11-22)24(15-21)32-27-23-6-3-13-29-26(23)30-16-31-27/h2-17,33H,1H3,(H,29,30,31,32).
What are the key properties of 4-[4-[1-(3-fluorophenyl)ethoxy]-2-(pyrido[2,3-d]pyrimidin-4-ylamino)phenyl]sulfanylphenol?
4-[4-[1-(3-fluorophenyl)ethoxy]-2-(pyrido[2,3-d]pyrimidin-4-ylamino)phenyl]sulfanylphenol has a molecular weight of 484.56 g/mol, XLogP of 6.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(3-fluorophenyl)ethoxy]-2-(pyrido[2,3-d]pyrimidin-4-ylamino)phenyl]sulfanylphenol is sourced from PubChem (CID 66808362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).