N-[3-[[2-[4-[2-(2-aminoethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide

C23H25FN6O3 — CID 129028251

IUPACN-[3-[[2-[4-[2-(2-aminoethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOCCN)cc3)ncc2F)c1
InChIInChI=1S/C23H25FN6O3/c1-2-21(31)27-17-4-3-5-18(14-17)28-22-20(24)15-26-23(30-22)29-16-6-8-19(9-7-16)33-13-12-32-11-10-25/h2-9,14-15H,1,10-13,25H2,(H,27,31)(H2,26,28,29,30)
InChIKeyHSOKJDSMCHXQNA-UHFFFAOYSA-N
MW452.49 g/mol
LogP3.58
Rot. Bonds12

About N-[3-[[2-[4-[2-(2-aminoethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[4-[2-(2-aminoethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 129028251) has the molecular formula C23H25FN6O3 and a molecular weight of 452.49 g/mol. Its IUPAC name is N-[3-[[2-[4-[2-(2-aminoethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[4-[2-(2-aminoethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID129028251
Molecular FormulaC23H25FN6O3
Molecular Weight452.49 g/mol
Exact Mass452.20
IUPAC NameN-[3-[[2-[4-[2-(2-aminoethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOCCN)cc3)ncc2F)c1
InChIInChI=1S/C23H25FN6O3/c1-2-21(31)27-17-4-3-5-18(14-17)28-22-20(24)15-26-23(30-22)29-16-6-8-19(9-7-16)33-13-12-32-11-10-25/h2-9,14-15H,1,10-13,25H2,(H,27,31)(H2,26,28,29,30)
InChIKeyHSOKJDSMCHXQNA-UHFFFAOYSA-N
XLogP3.58
TPSA123.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.58
H-Bond Donors ≤ 54
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

N-[3-[[2-[4-(2,2-dideuterio-2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609775
N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174624
N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174819
N-[3-[[2-[4-[[1-(2-aminoethyl)cyclohexyl]methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 129028244
N-[2,4-dideuterio-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609779
N-[3-[[6-deuterio-5-fluoro-2-[4-[2-(trideuteriomethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609815
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-[3-[[2-[4-(1-bicyclo[2.2.2]octanylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;molecular nitrogen
CID 159555595
N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174451
N-[3-deuterio-5-[[2-[4-[2,2-dideuterio-2-(trideuteriomethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609900
N-[3-[[5-acetyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;methane
CID 159775292
N-[3-[[2-[4-chloro-3-(2-hydroxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 143919301

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-[2-(2-aminoethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[4-[2-(2-aminoethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 129028251) is N-[3-[[2-[4-[2-(2-aminoethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[4-[2-(2-aminoethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[4-[2-(2-aminoethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOCCN)cc3)ncc2F)c1.
What is the InChIKey of N-[3-[[2-[4-[2-(2-aminoethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is HSOKJDSMCHXQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O3/c1-2-21(31)27-17-4-3-5-18(14-17)28-22-20(24)15-26-23(30-22)29-16-6-8-19(9-7-16)33-13-12-32-11-10-25/h2-9,14-15H,1,10-13,25H2,(H,27,31)(H2,26,28,29,30).
What are the key properties of N-[3-[[2-[4-[2-(2-aminoethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[4-[2-(2-aminoethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 452.49 g/mol, XLogP of 3.58, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-[2-(2-aminoethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 129028251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).