4-[[5-fluoro-2-[3-[(E)-2-morpholin-4-ylethenoxy]anilino]pyrimidin-4-yl]amino]-2,6-dimethylphenol

C24H26FN5O3 — CID 155926734

IUPAC4-[[5-fluoro-2-[3-[(E)-2-morpholin-4-ylethenoxy]anilino]pyrimidin-4-yl]amino]-2,6-dimethylphenol
SMILESCc1cc(Nc2nc(Nc3cccc(O/C=C/N4CCOCC4)c3)ncc2F)cc(C)c1O
InChIInChI=1S/C24H26FN5O3/c1-16-12-19(13-17(2)22(16)31)27-23-21(25)15-26-24(29-23)28-18-4-3-5-20(14-18)33-11-8-30-6-9-32-10-7-30/h3-5,8,11-15,31H,6-7,9-10H2,1-2H3,(H2,26,27,28,29)/b11-8+
InChIKeyCPGZBXFGMYFFBC-DHZHZOJOSA-N
MW451.50 g/mol
LogP4.61
Rot. Bonds7

About 4-[[5-fluoro-2-[3-[(E)-2-morpholin-4-ylethenoxy]anilino]pyrimidin-4-yl]amino]-2,6-dimethylphenol

4-[[5-fluoro-2-[3-[(E)-2-morpholin-4-ylethenoxy]anilino]pyrimidin-4-yl]amino]-2,6-dimethylphenol (PubChem CID 155926734) has the molecular formula C24H26FN5O3 and a molecular weight of 451.50 g/mol. Its IUPAC name is 4-[[5-fluoro-2-[3-[(E)-2-morpholin-4-ylethenoxy]anilino]pyrimidin-4-yl]amino]-2,6-dimethylphenol.

Molecular Properties

Compound Name4-[[5-fluoro-2-[3-[(E)-2-morpholin-4-ylethenoxy]anilino]pyrimidin-4-yl]amino]-2,6-dimethylphenol
PubChem CID155926734
Molecular FormulaC24H26FN5O3
Molecular Weight451.50 g/mol
Exact Mass451.20
IUPAC Name4-[[5-fluoro-2-[3-[(E)-2-morpholin-4-ylethenoxy]anilino]pyrimidin-4-yl]amino]-2,6-dimethylphenol
SMILESCc1cc(Nc2nc(Nc3cccc(O/C=C/N4CCOCC4)c3)ncc2F)cc(C)c1O
InChIInChI=1S/C24H26FN5O3/c1-16-12-19(13-17(2)22(16)31)27-23-21(25)15-26-24(29-23)28-18-4-3-5-20(14-18)33-11-8-30-6-9-32-10-7-30/h3-5,8,11-15,31H,6-7,9-10H2,1-2H3,(H2,26,27,28,29)/b11-8+
InChIKeyCPGZBXFGMYFFBC-DHZHZOJOSA-N
XLogP4.61
TPSA91.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-2-[3-[(E)-2-morpholin-4-ylethenoxy]anilino]pyrimidin-4-yl]amino]-2,6-dimethylphenol?
The IUPAC name of 4-[[5-fluoro-2-[3-[(E)-2-morpholin-4-ylethenoxy]anilino]pyrimidin-4-yl]amino]-2,6-dimethylphenol (CID 155926734) is 4-[[5-fluoro-2-[3-[(E)-2-morpholin-4-ylethenoxy]anilino]pyrimidin-4-yl]amino]-2,6-dimethylphenol.
What is the SMILES notation for 4-[[5-fluoro-2-[3-[(E)-2-morpholin-4-ylethenoxy]anilino]pyrimidin-4-yl]amino]-2,6-dimethylphenol?
The canonical SMILES for 4-[[5-fluoro-2-[3-[(E)-2-morpholin-4-ylethenoxy]anilino]pyrimidin-4-yl]amino]-2,6-dimethylphenol is Cc1cc(Nc2nc(Nc3cccc(O/C=C/N4CCOCC4)c3)ncc2F)cc(C)c1O.
What is the InChIKey of 4-[[5-fluoro-2-[3-[(E)-2-morpholin-4-ylethenoxy]anilino]pyrimidin-4-yl]amino]-2,6-dimethylphenol?
The InChIKey is CPGZBXFGMYFFBC-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H26FN5O3/c1-16-12-19(13-17(2)22(16)31)27-23-21(25)15-26-24(29-23)28-18-4-3-5-20(14-18)33-11-8-30-6-9-32-10-7-30/h3-5,8,11-15,31H,6-7,9-10H2,1-2H3,(H2,26,27,28,29)/b11-8+.
What are the key properties of 4-[[5-fluoro-2-[3-[(E)-2-morpholin-4-ylethenoxy]anilino]pyrimidin-4-yl]amino]-2,6-dimethylphenol?
4-[[5-fluoro-2-[3-[(E)-2-morpholin-4-ylethenoxy]anilino]pyrimidin-4-yl]amino]-2,6-dimethylphenol has a molecular weight of 451.50 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-fluoro-2-[3-[(E)-2-morpholin-4-ylethenoxy]anilino]pyrimidin-4-yl]amino]-2,6-dimethylphenol is sourced from PubChem (CID 155926734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).