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

C23H26ClFN6O2 — CID 22060985

IUPAC2-chloro-4-[[5-fluoro-2-[3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenol
SMILESCc1cc(Nc2nc(Nc3cccc(OCCN4CCNCC4)c3)ncc2F)cc(Cl)c1O
InChIInChI=1S/C23H26ClFN6O2/c1-15-11-17(13-19(24)21(15)32)28-22-20(25)14-27-23(30-22)29-16-3-2-4-18(12-16)33-10-9-31-7-5-26-6-8-31/h2-4,11-14,26,32H,5-10H2,1H3,(H2,27,28,29,30)
InChIKeyVZHVSUHQSRSHGS-UHFFFAOYSA-N
MW472.95 g/mol
LogP4.05
Rot. Bonds8

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

2-chloro-4-[[5-fluoro-2-[3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenol (PubChem CID 22060985) has the molecular formula C23H26ClFN6O2 and a molecular weight of 472.95 g/mol. Its IUPAC name is 2-chloro-4-[[5-fluoro-2-[3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenol.

Molecular Properties

Compound Name2-chloro-4-[[5-fluoro-2-[3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenol
PubChem CID22060985
Molecular FormulaC23H26ClFN6O2
Molecular Weight472.95 g/mol
Exact Mass472.18
IUPAC Name2-chloro-4-[[5-fluoro-2-[3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenol
SMILESCc1cc(Nc2nc(Nc3cccc(OCCN4CCNCC4)c3)ncc2F)cc(Cl)c1O
InChIInChI=1S/C23H26ClFN6O2/c1-15-11-17(13-19(24)21(15)32)28-22-20(25)14-27-23(30-22)29-16-3-2-4-18(12-16)33-10-9-31-7-5-26-6-8-31/h2-4,11-14,26,32H,5-10H2,1H3,(H2,27,28,29,30)
InChIKeyVZHVSUHQSRSHGS-UHFFFAOYSA-N
XLogP4.05
TPSA94.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 54.05
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 2-chloro-4-[[5-fluoro-2-[3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenol?
The IUPAC name of 2-chloro-4-[[5-fluoro-2-[3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenol (CID 22060985) is 2-chloro-4-[[5-fluoro-2-[3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenol.
What is the SMILES notation for 2-chloro-4-[[5-fluoro-2-[3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenol?
The canonical SMILES for 2-chloro-4-[[5-fluoro-2-[3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenol is Cc1cc(Nc2nc(Nc3cccc(OCCN4CCNCC4)c3)ncc2F)cc(Cl)c1O.
What is the InChIKey of 2-chloro-4-[[5-fluoro-2-[3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenol?
The InChIKey is VZHVSUHQSRSHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN6O2/c1-15-11-17(13-19(24)21(15)32)28-22-20(25)14-27-23(30-22)29-16-3-2-4-18(12-16)33-10-9-31-7-5-26-6-8-31/h2-4,11-14,26,32H,5-10H2,1H3,(H2,27,28,29,30).
What are the key properties of 2-chloro-4-[[5-fluoro-2-[3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenol?
2-chloro-4-[[5-fluoro-2-[3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenol has a molecular weight of 472.95 g/mol, XLogP of 4.05, 8 rotatable bonds, 4 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-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenol is sourced from PubChem (CID 22060985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).