4-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]-N-hydroxybutanamide

C23H27FN6O4 — CID 166068658

IUPAC4-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]-N-hydroxybutanamide
SMILESCOCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NCCCC(=O)NO)c3)n2)cc1
InChIInChI=1S/C23H27FN6O4/c1-33-12-13-34-19-9-7-16(8-10-19)28-23-26-15-20(24)22(29-23)27-18-5-2-4-17(14-18)25-11-3-6-21(31)30-32/h2,4-5,7-10,14-15,25,32H,3,6,11-13H2,1H3,(H,30,31)(H2,26,27,28,29)
InChIKeyWHQKGCZFGSZIBF-UHFFFAOYSA-N
MW470.51 g/mol
LogP3.83
Rot. Bonds13

About 4-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]-N-hydroxybutanamide

4-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]-N-hydroxybutanamide (PubChem CID 166068658) has the molecular formula C23H27FN6O4 and a molecular weight of 470.51 g/mol. Its IUPAC name is 4-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]-N-hydroxybutanamide.

Molecular Properties

Compound Name4-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]-N-hydroxybutanamide
PubChem CID166068658
Molecular FormulaC23H27FN6O4
Molecular Weight470.51 g/mol
Exact Mass470.21
IUPAC Name4-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]-N-hydroxybutanamide
SMILESCOCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NCCCC(=O)NO)c3)n2)cc1
InChIInChI=1S/C23H27FN6O4/c1-33-12-13-34-19-9-7-16(8-10-19)28-23-26-15-20(24)22(29-23)27-18-5-2-4-17(14-18)25-11-3-6-21(31)30-32/h2,4-5,7-10,14-15,25,32H,3,6,11-13H2,1H3,(H,30,31)(H2,26,27,28,29)
InChIKeyWHQKGCZFGSZIBF-UHFFFAOYSA-N
XLogP3.83
TPSA129.66 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 53.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(2-aminophenyl)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]octanediamide
CID 166068666
N-[3-[[2-[4-(2,2-dideuterio-2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609775
N-(2-aminophenyl)-4-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]methyl]benzamide
CID 166068665
N-[2,4-dideuterio-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609779
4-N-(3-aminophenyl)-5-fluoro-2-N-[4-(2-methoxyethoxymethoxy)phenyl]pyrimidine-2,4-diamine
CID 86724329
2,3,4,5-tetrafluoro-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-6-(fluoromethyl)benzenesulfonamide
CID 169274895
N-[3-[[2-[4-[2-(2-aminoethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 129028251
N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-1-[4-hydroxy-4-(hydroxyamino)butyl]piperidine-4-carboxamide
CID 175533155
N-[3-[[5-fluoro-2-(4-propoxyanilino)pyrimidin-4-yl]amino]phenyl]-2,3-dihydroxypropanamide
CID 118179233
2,3,4,5,6-pentafluoro-N-[4-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 155578495
5-fluoro-2-N,4-N-bis(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 22061080
N'-hydroxy-N-[4-[[4-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]octanediamide
CID 164616173

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]-N-hydroxybutanamide?
The IUPAC name of 4-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]-N-hydroxybutanamide (CID 166068658) is 4-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]-N-hydroxybutanamide.
What is the SMILES notation for 4-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]-N-hydroxybutanamide?
The canonical SMILES for 4-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]-N-hydroxybutanamide is COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NCCCC(=O)NO)c3)n2)cc1.
What is the InChIKey of 4-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]-N-hydroxybutanamide?
The InChIKey is WHQKGCZFGSZIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O4/c1-33-12-13-34-19-9-7-16(8-10-19)28-23-26-15-20(24)22(29-23)27-18-5-2-4-17(14-18)25-11-3-6-21(31)30-32/h2,4-5,7-10,14-15,25,32H,3,6,11-13H2,1H3,(H,30,31)(H2,26,27,28,29).
What are the key properties of 4-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]-N-hydroxybutanamide?
4-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]-N-hydroxybutanamide has a molecular weight of 470.51 g/mol, XLogP of 3.83, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]-N-hydroxybutanamide is sourced from PubChem (CID 166068658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).