2-chloro-4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenol

C23H25ClFN5O3 — CID 11569088

IUPAC2-chloro-4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenol
SMILESCc1cc(Nc2nc(Nc3cccc(OCCN4CCOCC4)c3)ncc2F)cc(Cl)c1O
InChIInChI=1S/C23H25ClFN5O3/c1-15-11-17(13-19(24)21(15)31)27-22-20(25)14-26-23(29-22)28-16-3-2-4-18(12-16)33-10-7-30-5-8-32-9-6-30/h2-4,11-14,31H,5-10H2,1H3,(H2,26,27,28,29)
InChIKeyIDLAZIMFGWINNJ-UHFFFAOYSA-N
MW473.94 g/mol
LogP4.48
Rot. Bonds8

About 2-chloro-4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenol

2-chloro-4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenol (PubChem CID 11569088) has the molecular formula C23H25ClFN5O3 and a molecular weight of 473.94 g/mol. Its IUPAC name is 2-chloro-4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenol.

Molecular Properties

Compound Name2-chloro-4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenol
PubChem CID11569088
Molecular FormulaC23H25ClFN5O3
Molecular Weight473.94 g/mol
Exact Mass473.16
IUPAC Name2-chloro-4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenol
SMILESCc1cc(Nc2nc(Nc3cccc(OCCN4CCOCC4)c3)ncc2F)cc(Cl)c1O
InChIInChI=1S/C23H25ClFN5O3/c1-15-11-17(13-19(24)21(15)31)27-22-20(25)14-26-23(29-22)28-16-3-2-4-18(12-16)33-10-7-30-5-8-32-9-6-30/h2-4,11-14,31H,5-10H2,1H3,(H2,26,27,28,29)
InChIKeyIDLAZIMFGWINNJ-UHFFFAOYSA-N
XLogP4.48
TPSA91.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.94
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenol?
The IUPAC name of 2-chloro-4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenol (CID 11569088) is 2-chloro-4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenol.
What is the SMILES notation for 2-chloro-4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenol?
The canonical SMILES for 2-chloro-4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenol is Cc1cc(Nc2nc(Nc3cccc(OCCN4CCOCC4)c3)ncc2F)cc(Cl)c1O.
What is the InChIKey of 2-chloro-4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenol?
The InChIKey is IDLAZIMFGWINNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5O3/c1-15-11-17(13-19(24)21(15)31)27-22-20(25)14-26-23(29-22)28-16-3-2-4-18(12-16)33-10-7-30-5-8-32-9-6-30/h2-4,11-14,31H,5-10H2,1H3,(H2,26,27,28,29).
What are the key properties of 2-chloro-4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenol?
2-chloro-4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenol has a molecular weight of 473.94 g/mol, XLogP of 4.48, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenol is sourced from PubChem (CID 11569088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).