N-[3-[6-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide

C23H22FN5O2 — CID 118361655

IUPACN-[3-[6-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cc(F)nc(Nc3cccc(N4CCOCC4)c3)n2)c1
InChIInChI=1S/C23H22FN5O2/c1-2-22(30)25-17-6-3-5-16(13-17)20-15-21(24)28-23(27-20)26-18-7-4-8-19(14-18)29-9-11-31-12-10-29/h2-8,13-15H,1,9-12H2,(H,25,30)(H,26,27,28)
InChIKeyMOEREDNBJGQTFJ-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.99
Rot. Bonds6

About N-[3-[6-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide

N-[3-[6-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 118361655) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is N-[3-[6-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
PubChem CID118361655
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC NameN-[3-[6-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cc(F)nc(Nc3cccc(N4CCOCC4)c3)n2)c1
InChIInChI=1S/C23H22FN5O2/c1-2-22(30)25-17-6-3-5-16(13-17)20-15-21(24)28-23(27-20)26-18-7-4-8-19(14-18)29-9-11-31-12-10-29/h2-8,13-15H,1,9-12H2,(H,25,30)(H,26,27,28)
InChIKeyMOEREDNBJGQTFJ-UHFFFAOYSA-N
XLogP3.99
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-[6-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[6-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide (CID 118361655) is N-[3-[6-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[6-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[6-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cc(F)nc(Nc3cccc(N4CCOCC4)c3)n2)c1.
What is the InChIKey of N-[3-[6-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
The InChIKey is MOEREDNBJGQTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-2-22(30)25-17-6-3-5-16(13-17)20-15-21(24)28-23(27-20)26-18-7-4-8-19(14-18)29-9-11-31-12-10-29/h2-8,13-15H,1,9-12H2,(H,25,30)(H,26,27,28).
What are the key properties of N-[3-[6-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
N-[3-[6-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 419.46 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 118361655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).