(E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide

C24H24ClFN6O2 — CID 42602134

IUPAC(E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide
SMILESO=C(/C=C/CN1CCOCC1)Nc1cccc(Nc2cc(Nc3ccc(F)c(Cl)c3)ncn2)c1
InChIInChI=1S/C24H24ClFN6O2/c25-20-14-19(6-7-21(20)26)30-23-15-22(27-16-28-23)29-17-3-1-4-18(13-17)31-24(33)5-2-8-32-9-11-34-12-10-32/h1-7,13-16H,8-12H2,(H,31,33)(H2,27,28,29,30)/b5-2+
InChIKeyLHMRQEXPEHNEIM-GORDUTHDSA-N
MW482.95 g/mol
LogP4.58
Rot. Bonds8

About (E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide

(E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide (PubChem CID 42602134) has the molecular formula C24H24ClFN6O2 and a molecular weight of 482.95 g/mol. Its IUPAC name is (E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide
PubChem CID42602134
Molecular FormulaC24H24ClFN6O2
Molecular Weight482.95 g/mol
Exact Mass482.16
IUPAC Name(E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide
SMILESO=C(/C=C/CN1CCOCC1)Nc1cccc(Nc2cc(Nc3ccc(F)c(Cl)c3)ncn2)c1
InChIInChI=1S/C24H24ClFN6O2/c25-20-14-19(6-7-21(20)26)30-23-15-22(27-16-28-23)29-17-3-1-4-18(13-17)31-24(33)5-2-8-32-9-11-34-12-10-32/h1-7,13-16H,8-12H2,(H,31,33)(H2,27,28,29,30)/b5-2+
InChIKeyLHMRQEXPEHNEIM-GORDUTHDSA-N
XLogP4.58
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.95
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide with MolForge

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Related Compounds

(E)-N-[3-[[6-(4-fluoro-3-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-pyrrolidin-1-ylbut-2-enamide
CID 143794355
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
CID 11511163
N-[4-(3-chloro-4-fluoroanilino)-2-(cyclopropylmethoxy)quinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
CID 69347450
N-[3-[[2-(3-chloro-4-fluoroanilino)-4-pyridinyl]amino]phenyl]-2-(morpholin-4-ylmethyl)prop-2-enamide
CID 159165259
6-(3-chloro-4-fluoroanilino)-N-(2-morpholin-4-ylethyl)pyrimidine-4-carboxamide
CID 109344634
N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
CID 66936857
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxan-4-yloxy)quinazolin-6-yl]-4-(1,4-oxazepan-4-yl)but-2-enamide
CID 58865003
N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-1-methylsulfonylcyclopropane-1-carboxamide
CID 42602536
2-chloro-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]propanamide
CID 42602539
(E)-N-[3-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]-4-morpholin-4-ylbut-2-enamide;ethane;methanol
CID 144587219
1-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865974
N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide
CID 54292327

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide?
The IUPAC name of (E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide (CID 42602134) is (E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide.
What is the SMILES notation for (E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide?
The canonical SMILES for (E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide is O=C(/C=C/CN1CCOCC1)Nc1cccc(Nc2cc(Nc3ccc(F)c(Cl)c3)ncn2)c1.
What is the InChIKey of (E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide?
The InChIKey is LHMRQEXPEHNEIM-GORDUTHDSA-N. The full InChI is InChI=1S/C24H24ClFN6O2/c25-20-14-19(6-7-21(20)26)30-23-15-22(27-16-28-23)29-17-3-1-4-18(13-17)31-24(33)5-2-8-32-9-11-34-12-10-32/h1-7,13-16H,8-12H2,(H,31,33)(H2,27,28,29,30)/b5-2+.
What are the key properties of (E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide?
(E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide has a molecular weight of 482.95 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide is sourced from PubChem (CID 42602134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).