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

C24H21F4N5O2 — CID 118361361

IUPACN-[3-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nc(Nc3ccc(F)c(N4CCOCC4)c3)ncc2C(F)(F)F)c1
InChIInChI=1S/C24H21F4N5O2/c1-2-21(34)30-16-5-3-4-15(12-16)22-18(24(26,27)28)14-29-23(32-22)31-17-6-7-19(25)20(13-17)33-8-10-35-11-9-33/h2-7,12-14H,1,8-11H2,(H,30,34)(H,29,31,32)
InChIKeyOVVLPRSHKCYNHR-UHFFFAOYSA-N
MW487.46 g/mol
LogP5.01
Rot. Bonds6

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

N-[3-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 118361361) has the molecular formula C24H21F4N5O2 and a molecular weight of 487.46 g/mol. Its IUPAC name is N-[3-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enamide
PubChem CID118361361
Molecular FormulaC24H21F4N5O2
Molecular Weight487.46 g/mol
Exact Mass487.16
IUPAC NameN-[3-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nc(Nc3ccc(F)c(N4CCOCC4)c3)ncc2C(F)(F)F)c1
InChIInChI=1S/C24H21F4N5O2/c1-2-21(34)30-16-5-3-4-15(12-16)22-18(24(26,27)28)14-29-23(32-22)31-17-6-7-19(25)20(13-17)33-8-10-35-11-9-33/h2-7,12-14H,1,8-11H2,(H,30,34)(H,29,31,32)
InChIKeyOVVLPRSHKCYNHR-UHFFFAOYSA-N
XLogP5.01
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.46
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-fluoro-5-[2-(3-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361535
N-[2-fluoro-5-[5-fluoro-2-(4-fluoro-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361636
N-[3-[5-chloro-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361445
N-[3-[5-cyano-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 123854016
N-[5-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide
CID 118361590
N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361754
[5-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl] dihydrogen phosphate
CID 118595902
N-[3-[7-fluoro-2-(2-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide
CID 175010983
N-[5-[5-(cyclohexa-1,5-dien-1-ylamino)-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]prop-2-enamide
CID 154987259
N-[3-[5-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-4-fluorophenyl]prop-2-enamide
CID 123294983
N-[3-cyano-5-[5-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361728
N-[5-[[8-(3-fluorophenyl)quinazolin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide
CID 122475333

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enamide (CID 118361361) is N-[3-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2nc(Nc3ccc(F)c(N4CCOCC4)c3)ncc2C(F)(F)F)c1.
What is the InChIKey of N-[3-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enamide?
The InChIKey is OVVLPRSHKCYNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N5O2/c1-2-21(34)30-16-5-3-4-15(12-16)22-18(24(26,27)28)14-29-23(32-22)31-17-6-7-19(25)20(13-17)33-8-10-35-11-9-33/h2-7,12-14H,1,8-11H2,(H,30,34)(H,29,31,32).
What are the key properties of N-[3-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enamide?
N-[3-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 487.46 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 118361361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).