4-[[5-fluoro-2-[3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-2,6-dimethylphenol

C24H29FN6O2 — CID 11539717

IUPAC4-[[5-fluoro-2-[3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-2,6-dimethylphenol
SMILESCc1cc(Nc2nc(Nc3cccc(OCCN4CCNCC4)c3)ncc2F)cc(C)c1O
InChIInChI=1S/C24H29FN6O2/c1-16-12-19(13-17(2)22(16)32)28-23-21(25)15-27-24(30-23)29-18-4-3-5-20(14-18)33-11-10-31-8-6-26-7-9-31/h3-5,12-15,26,32H,6-11H2,1-2H3,(H2,27,28,29,30)
InChIKeyBSLPUEWQAZGJGS-UHFFFAOYSA-N
MW452.53 g/mol
LogP3.71
Rot. Bonds8

About 4-[[5-fluoro-2-[3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-2,6-dimethylphenol

4-[[5-fluoro-2-[3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-2,6-dimethylphenol (PubChem CID 11539717) has the molecular formula C24H29FN6O2 and a molecular weight of 452.53 g/mol. Its IUPAC name is 4-[[5-fluoro-2-[3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-2,6-dimethylphenol.

Molecular Properties

Compound Name4-[[5-fluoro-2-[3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-2,6-dimethylphenol
PubChem CID11539717
Molecular FormulaC24H29FN6O2
Molecular Weight452.53 g/mol
Exact Mass452.23
IUPAC Name4-[[5-fluoro-2-[3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-2,6-dimethylphenol
SMILESCc1cc(Nc2nc(Nc3cccc(OCCN4CCNCC4)c3)ncc2F)cc(C)c1O
InChIInChI=1S/C24H29FN6O2/c1-16-12-19(13-17(2)22(16)32)28-23-21(25)15-27-24(30-23)29-18-4-3-5-20(14-18)33-11-10-31-8-6-26-7-9-31/h3-5,12-15,26,32H,6-11H2,1-2H3,(H2,27,28,29,30)
InChIKeyBSLPUEWQAZGJGS-UHFFFAOYSA-N
XLogP3.71
TPSA94.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.71
H-Bond Donors ≤ 54
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 4-[[5-fluoro-2-[3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-2,6-dimethylphenol?
The IUPAC name of 4-[[5-fluoro-2-[3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-2,6-dimethylphenol (CID 11539717) is 4-[[5-fluoro-2-[3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-2,6-dimethylphenol.
What is the SMILES notation for 4-[[5-fluoro-2-[3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-2,6-dimethylphenol?
The canonical SMILES for 4-[[5-fluoro-2-[3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-2,6-dimethylphenol is Cc1cc(Nc2nc(Nc3cccc(OCCN4CCNCC4)c3)ncc2F)cc(C)c1O.
What is the InChIKey of 4-[[5-fluoro-2-[3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-2,6-dimethylphenol?
The InChIKey is BSLPUEWQAZGJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O2/c1-16-12-19(13-17(2)22(16)32)28-23-21(25)15-27-24(30-23)29-18-4-3-5-20(14-18)33-11-10-31-8-6-26-7-9-31/h3-5,12-15,26,32H,6-11H2,1-2H3,(H2,27,28,29,30).
What are the key properties of 4-[[5-fluoro-2-[3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-2,6-dimethylphenol?
4-[[5-fluoro-2-[3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-2,6-dimethylphenol has a molecular weight of 452.53 g/mol, XLogP of 3.71, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-fluoro-2-[3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-2,6-dimethylphenol is sourced from PubChem (CID 11539717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).