N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide

C23H23FN4O3 — CID 126501952

IUPACN-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Cc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1
InChIInChI=1S/C23H23FN4O3/c1-3-22(29)26-18-6-4-5-16(13-18)14-21-20(24)15-25-23(28-21)27-17-7-9-19(10-8-17)31-12-11-30-2/h3-10,13,15H,1,11-12,14H2,2H3,(H,26,29)(H,25,27,28)
InChIKeyMXHRZCHAPHVANN-UHFFFAOYSA-N
MW422.46 g/mol
LogP4.10
Rot. Bonds10

About N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide

N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide (PubChem CID 126501952) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide
PubChem CID126501952
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC NameN-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Cc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1
InChIInChI=1S/C23H23FN4O3/c1-3-22(29)26-18-6-4-5-16(13-18)14-21-20(24)15-25-23(28-21)27-17-7-9-19(10-8-17)31-12-11-30-2/h3-10,13,15H,1,11-12,14H2,2H3,(H,26,29)(H,25,27,28)
InChIKeyMXHRZCHAPHVANN-UHFFFAOYSA-N
XLogP4.10
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[2-[4-(2,2-dideuterio-2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609775
N-[2,4-dideuterio-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609779
N-[3-[[5-(cyclopropen-1-yl)-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 147001769
N-[3-[[5-acetyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;methane
CID 159775292
N-[3-[[2-[4-[2-(2-aminoethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 129028251
N-[3-[6-(2-fluorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide
CID 166625820
N-[3-[[6-deuterio-5-fluoro-2-[4-[2-(trideuteriomethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609815
N-[3-[[5-fluoro-2-[4-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide
CID 90244576
2-(3-methoxyanilino)-N-phenyl-4-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidine-5-carboxamide
CID 89432607
N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174624
N-[2,4,6-trideuterio-3-[[2-[4-(1,1-dideuterio-2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609895
N-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174786

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide (CID 126501952) is N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Cc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1.
What is the InChIKey of N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide?
The InChIKey is MXHRZCHAPHVANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-3-22(29)26-18-6-4-5-16(13-18)14-21-20(24)15-25-23(28-21)27-17-7-9-19(10-8-17)31-12-11-30-2/h3-10,13,15H,1,11-12,14H2,2H3,(H,26,29)(H,25,27,28).
What are the key properties of N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide?
N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 422.46 g/mol, XLogP of 4.10, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 126501952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).