4-[4-[2-(4-fluorophenyl)ethoxy]-2-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol

C28H23FN4O2S — CID 69298988

IUPAC4-[4-[2-(4-fluorophenyl)ethoxy]-2-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol
SMILESCc1ccc2c(Nc3cc(OCCc4ccc(F)cc4)ccc3Sc3ccc(O)cc3)ncnc2n1
InChIInChI=1S/C28H23FN4O2S/c1-18-2-12-24-27(32-18)30-17-31-28(24)33-25-16-22(35-15-14-19-3-5-20(29)6-4-19)9-13-26(25)36-23-10-7-21(34)8-11-23/h2-13,16-17,34H,14-15H2,1H3,(H,30,31,32,33)
InChIKeySNWDVXDGNPTADS-UHFFFAOYSA-N
MW498.58 g/mol
LogP6.69
Rot. Bonds8

About 4-[4-[2-(4-fluorophenyl)ethoxy]-2-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol

4-[4-[2-(4-fluorophenyl)ethoxy]-2-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol (PubChem CID 69298988) has the molecular formula C28H23FN4O2S and a molecular weight of 498.58 g/mol. Its IUPAC name is 4-[4-[2-(4-fluorophenyl)ethoxy]-2-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol.

Molecular Properties

Compound Name4-[4-[2-(4-fluorophenyl)ethoxy]-2-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol
PubChem CID69298988
Molecular FormulaC28H23FN4O2S
Molecular Weight498.58 g/mol
Exact Mass498.15
IUPAC Name4-[4-[2-(4-fluorophenyl)ethoxy]-2-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol
SMILESCc1ccc2c(Nc3cc(OCCc4ccc(F)cc4)ccc3Sc3ccc(O)cc3)ncnc2n1
InChIInChI=1S/C28H23FN4O2S/c1-18-2-12-24-27(32-18)30-17-31-28(24)33-25-16-22(35-15-14-19-3-5-20(29)6-4-19)9-13-26(25)36-23-10-7-21(34)8-11-23/h2-13,16-17,34H,14-15H2,1H3,(H,30,31,32,33)
InChIKeySNWDVXDGNPTADS-UHFFFAOYSA-N
XLogP6.69
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-fluorophenyl)ethoxy]-2-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol?
The IUPAC name of 4-[4-[2-(4-fluorophenyl)ethoxy]-2-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol (CID 69298988) is 4-[4-[2-(4-fluorophenyl)ethoxy]-2-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol.
What is the SMILES notation for 4-[4-[2-(4-fluorophenyl)ethoxy]-2-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol?
The canonical SMILES for 4-[4-[2-(4-fluorophenyl)ethoxy]-2-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol is Cc1ccc2c(Nc3cc(OCCc4ccc(F)cc4)ccc3Sc3ccc(O)cc3)ncnc2n1.
What is the InChIKey of 4-[4-[2-(4-fluorophenyl)ethoxy]-2-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol?
The InChIKey is SNWDVXDGNPTADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O2S/c1-18-2-12-24-27(32-18)30-17-31-28(24)33-25-16-22(35-15-14-19-3-5-20(29)6-4-19)9-13-26(25)36-23-10-7-21(34)8-11-23/h2-13,16-17,34H,14-15H2,1H3,(H,30,31,32,33).
What are the key properties of 4-[4-[2-(4-fluorophenyl)ethoxy]-2-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol?
4-[4-[2-(4-fluorophenyl)ethoxy]-2-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol has a molecular weight of 498.58 g/mol, XLogP of 6.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-fluorophenyl)ethoxy]-2-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenol is sourced from PubChem (CID 69298988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).