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

C24H25F2N5O4 — CID 59174624

IUPACN-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOCCOC)c(F)c3)ncc2F)c1
InChIInChI=1S/C24H25F2N5O4/c1-3-22(32)28-16-5-4-6-17(13-16)29-23-20(26)15-27-24(31-23)30-18-7-8-21(19(25)14-18)35-12-11-34-10-9-33-2/h3-8,13-15H,1,9-12H2,2H3,(H,28,32)(H2,27,29,30,31)
InChIKeyXYXBANPJPSZIPD-UHFFFAOYSA-N
MW485.49 g/mol
LogP4.41
Rot. Bonds13

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

N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 59174624) has the molecular formula C24H25F2N5O4 and a molecular weight of 485.49 g/mol. Its IUPAC name is N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID59174624
Molecular FormulaC24H25F2N5O4
Molecular Weight485.49 g/mol
Exact Mass485.19
IUPAC NameN-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOCCOC)c(F)c3)ncc2F)c1
InChIInChI=1S/C24H25F2N5O4/c1-3-22(32)28-16-5-4-6-17(13-16)29-23-20(26)15-27-24(31-23)30-18-7-8-21(19(25)14-18)35-12-11-34-10-9-33-2/h3-8,13-15H,1,9-12H2,2H3,(H,28,32)(H2,27,29,30,31)
InChIKeyXYXBANPJPSZIPD-UHFFFAOYSA-N
XLogP4.41
TPSA106.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

4-N-(3-aminophenyl)-5-fluoro-2-N-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]pyrimidine-2,4-diamine;N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;prop-2-enoyl chloride
CID 159427069
N-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174786
N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-isocyanopyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174798
2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl (2S)-2-amino-3-methylbutanoate
CID 123985771
N-[3-[[2-[4-[2-(2-aminoethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 129028251
N-[3-[[2-[4-(2,2-dideuterio-2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609775
N-[3-[[2-[4-chloro-3-(2-hydroxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 143919301
[(2R)-2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl] 3-methylbutanoate
CID 89432675
N-[2,4-dideuterio-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609779
[3-[2-chloro-5-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl-methyl-oxo-λ6-sulfanylidene]tungsten
CID 140882562
1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one
CID 59174417
N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174451

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 59174624) is N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOCCOC)c(F)c3)ncc2F)c1.
What is the InChIKey of N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is XYXBANPJPSZIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N5O4/c1-3-22(32)28-16-5-4-6-17(13-16)29-23-20(26)15-27-24(31-23)30-18-7-8-21(19(25)14-18)35-12-11-34-10-9-33-2/h3-8,13-15H,1,9-12H2,2H3,(H,28,32)(H2,27,29,30,31).
What are the key properties of N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 485.49 g/mol, XLogP of 4.41, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 59174624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).