3-[3-[2-(3-cyano-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid

C24H20FN5O3 — CID 68641737

IUPAC3-[3-[2-(3-cyano-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid
SMILESN#Cc1cc(Nc2ncc(-c3cccc(C=CC(=O)O)c3)c(N3CCOCC3)n2)ccc1F
InChIInChI=1S/C24H20FN5O3/c25-21-6-5-19(13-18(21)14-26)28-24-27-15-20(23(29-24)30-8-10-33-11-9-30)17-3-1-2-16(12-17)4-7-22(31)32/h1-7,12-13,15H,8-11H2,(H,31,32)(H,27,28,29)
InChIKeyVTFBZGQYKMVMCN-UHFFFAOYSA-N
MW445.45 g/mol
LogP3.83
Rot. Bonds6

About 3-[3-[2-(3-cyano-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid

3-[3-[2-(3-cyano-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid (PubChem CID 68641737) has the molecular formula C24H20FN5O3 and a molecular weight of 445.45 g/mol. Its IUPAC name is 3-[3-[2-(3-cyano-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[2-(3-cyano-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid
PubChem CID68641737
Molecular FormulaC24H20FN5O3
Molecular Weight445.45 g/mol
Exact Mass445.16
IUPAC Name3-[3-[2-(3-cyano-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid
SMILESN#Cc1cc(Nc2ncc(-c3cccc(C=CC(=O)O)c3)c(N3CCOCC3)n2)ccc1F
InChIInChI=1S/C24H20FN5O3/c25-21-6-5-19(13-18(21)14-26)28-24-27-15-20(23(29-24)30-8-10-33-11-9-30)17-3-1-2-16(12-17)4-7-22(31)32/h1-7,12-13,15H,8-11H2,(H,31,32)(H,27,28,29)
InChIKeyVTFBZGQYKMVMCN-UHFFFAOYSA-N
XLogP3.83
TPSA111.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.83
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

3-[3-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 68646465
(E)-3-[3-[2-(4-fluoro-3-morpholin-4-ylsulfonylanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 59354526
3-[3-[2-(3,5-dimethylanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 68646932
(E)-3-[3-[2-(3-methoxyanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 59354604
(E)-3-[3-[2-(1H-indol-7-ylamino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 59353298
(E)-3-[3-[2-[3-[amino(prop-1-en-2-yl)amino]-5-methoxyanilino]-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid;butane;methanamine
CID 143967132
(E)-3-[3-[2-(3-chloro-5-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enal
CID 143967256
5-[2-(3-bromo-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59353416
ethyl (E)-3-[3-[4-(4-acetylpiperazin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoate
CID 59353392
(E)-3-[3-(2-chloro-4-morpholin-4-ylpyrimidin-5-yl)phenyl]prop-2-enoate
CID 86642205
5-[2-(3-chloro-5-cyanoanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59353749
5-(2-anilino-4-morpholin-4-ylpyrimidin-5-yl)pyridine-3-carboxylic acid;ethane
CID 91285437

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(3-cyano-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[2-(3-cyano-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid (CID 68641737) is 3-[3-[2-(3-cyano-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[2-(3-cyano-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[2-(3-cyano-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid is N#Cc1cc(Nc2ncc(-c3cccc(C=CC(=O)O)c3)c(N3CCOCC3)n2)ccc1F.
What is the InChIKey of 3-[3-[2-(3-cyano-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid?
The InChIKey is VTFBZGQYKMVMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O3/c25-21-6-5-19(13-18(21)14-26)28-24-27-15-20(23(29-24)30-8-10-33-11-9-30)17-3-1-2-16(12-17)4-7-22(31)32/h1-7,12-13,15H,8-11H2,(H,31,32)(H,27,28,29).
What are the key properties of 3-[3-[2-(3-cyano-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid?
3-[3-[2-(3-cyano-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 445.45 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(3-cyano-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 68641737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).