(E)-N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]but-2-enamide

C23H23ClFN5O3 — CID 59504942

IUPAC(E)-N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OCCOC)c3)ncc2F)c1
InChIInChI=1S/C23H23ClFN5O3/c1-3-5-21(31)27-15-6-4-7-16(12-15)28-22-19(25)14-26-23(30-22)29-17-8-9-18(24)20(13-17)33-11-10-32-2/h3-9,12-14H,10-11H2,1-2H3,(H,27,31)(H2,26,28,29,30)/b5-3+
InChIKeyGZJXAKPSJRSNPS-HWKANZROSA-N
MW471.92 g/mol
LogP5.30
Rot. Bonds10

About (E)-N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]but-2-enamide

(E)-N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]but-2-enamide (PubChem CID 59504942) has the molecular formula C23H23ClFN5O3 and a molecular weight of 471.92 g/mol. Its IUPAC name is (E)-N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]but-2-enamide
PubChem CID59504942
Molecular FormulaC23H23ClFN5O3
Molecular Weight471.92 g/mol
Exact Mass471.15
IUPAC Name(E)-N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OCCOC)c3)ncc2F)c1
InChIInChI=1S/C23H23ClFN5O3/c1-3-5-21(31)27-15-6-4-7-16(12-15)28-22-19(25)14-26-23(30-22)29-17-8-9-18(24)20(13-17)33-11-10-32-2/h3-9,12-14H,10-11H2,1-2H3,(H,27,31)(H2,26,28,29,30)/b5-3+
InChIKeyGZJXAKPSJRSNPS-HWKANZROSA-N
XLogP5.30
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.92
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]but-2-enamide?
The IUPAC name of (E)-N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]but-2-enamide (CID 59504942) is (E)-N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]but-2-enamide.
What is the SMILES notation for (E)-N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]but-2-enamide?
The canonical SMILES for (E)-N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]but-2-enamide is C/C=C/C(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OCCOC)c3)ncc2F)c1.
What is the InChIKey of (E)-N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]but-2-enamide?
The InChIKey is GZJXAKPSJRSNPS-HWKANZROSA-N. The full InChI is InChI=1S/C23H23ClFN5O3/c1-3-5-21(31)27-15-6-4-7-16(12-15)28-22-19(25)14-26-23(30-22)29-17-8-9-18(24)20(13-17)33-11-10-32-2/h3-9,12-14H,10-11H2,1-2H3,(H,27,31)(H2,26,28,29,30)/b5-3+.
What are the key properties of (E)-N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]but-2-enamide?
(E)-N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]but-2-enamide has a molecular weight of 471.92 g/mol, XLogP of 5.30, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]but-2-enamide is sourced from PubChem (CID 59504942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).