N-[3-cyano-5-[5-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide

C24H21FN6O2 — CID 118361728

IUPACN-[3-cyano-5-[5-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(C#N)cc(-c2nc(Nc3cccc(N4CCOCC4)c3)ncc2F)c1
InChIInChI=1S/C24H21FN6O2/c1-2-22(32)28-19-11-16(14-26)10-17(12-19)23-21(25)15-27-24(30-23)29-18-4-3-5-20(13-18)31-6-8-33-9-7-31/h2-5,10-13,15H,1,6-9H2,(H,28,32)(H,27,29,30)
InChIKeyQIHMZGYGEHXUKN-UHFFFAOYSA-N
MW444.47 g/mol
LogP3.86
Rot. Bonds6

About N-[3-cyano-5-[5-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide

N-[3-cyano-5-[5-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 118361728) has the molecular formula C24H21FN6O2 and a molecular weight of 444.47 g/mol. Its IUPAC name is N-[3-cyano-5-[5-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-cyano-5-[5-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
PubChem CID118361728
Molecular FormulaC24H21FN6O2
Molecular Weight444.47 g/mol
Exact Mass444.17
IUPAC NameN-[3-cyano-5-[5-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(C#N)cc(-c2nc(Nc3cccc(N4CCOCC4)c3)ncc2F)c1
InChIInChI=1S/C24H21FN6O2/c1-2-22(32)28-19-11-16(14-26)10-17(12-19)23-21(25)15-27-24(30-23)29-18-4-3-5-20(13-18)31-6-8-33-9-7-31/h2-5,10-13,15H,1,6-9H2,(H,28,32)(H,27,29,30)
InChIKeyQIHMZGYGEHXUKN-UHFFFAOYSA-N
XLogP3.86
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[5-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-4-fluorophenyl]prop-2-enamide
CID 123294983
N-[3-[5-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]prop-2-enamide
CID 123407762
N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361754
N-[5-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide
CID 118361590
N-[2-fluoro-5-[2-(3-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361535
N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-4-cyanophenyl]prop-2-enamide
CID 118361758
N-[3-cyano-5-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 123487357
N-[2-cyano-5-[2-(3-morpholin-4-ylanilino)-5-(trifluoromethoxy)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361567
N-[2-fluoro-5-[5-fluoro-2-(4-fluoro-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361636
N-[3-[6-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361399
N-[3-[5-cyano-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]prop-2-enamide
CID 118361419
N-[3-[5-cyano-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 123854016

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-5-[5-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-cyano-5-[5-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide (CID 118361728) is N-[3-cyano-5-[5-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-cyano-5-[5-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-cyano-5-[5-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(C#N)cc(-c2nc(Nc3cccc(N4CCOCC4)c3)ncc2F)c1.
What is the InChIKey of N-[3-cyano-5-[5-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
The InChIKey is QIHMZGYGEHXUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O2/c1-2-22(32)28-19-11-16(14-26)10-17(12-19)23-21(25)15-27-24(30-23)29-18-4-3-5-20(13-18)31-6-8-33-9-7-31/h2-5,10-13,15H,1,6-9H2,(H,28,32)(H,27,29,30).
What are the key properties of N-[3-cyano-5-[5-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide?
N-[3-cyano-5-[5-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 444.47 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-5-[5-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 118361728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).