1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one

C21H19FN4O — CID 59174492

IUPAC1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1ccc(Nc2nc(Nc3ccccc3)ncc2F)cc1
InChIInChI=1S/C21H19FN4O/c1-14(2)12-19(27)15-8-10-17(11-9-15)24-20-18(22)13-23-21(26-20)25-16-6-4-3-5-7-16/h3-13H,1-2H3,(H2,23,24,25,26)
InChIKeyISEIHRRICUCTKY-UHFFFAOYSA-N
MW362.41 g/mol
LogP5.25
Rot. Bonds6

About 1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one

1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one (PubChem CID 59174492) has the molecular formula C21H19FN4O and a molecular weight of 362.41 g/mol. Its IUPAC name is 1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one
PubChem CID59174492
Molecular FormulaC21H19FN4O
Molecular Weight362.41 g/mol
Exact Mass362.15
IUPAC Name1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1ccc(Nc2nc(Nc3ccccc3)ncc2F)cc1
InChIInChI=1S/C21H19FN4O/c1-14(2)12-19(27)15-8-10-17(11-9-15)24-20-18(22)13-23-21(26-20)25-16-6-4-3-5-7-16/h3-13H,1-2H3,(H2,23,24,25,26)
InChIKeyISEIHRRICUCTKY-UHFFFAOYSA-N
XLogP5.25
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.41
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid
CID 22060467
1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one
CID 44594831
1-[4-(2-anilino-5-methylpyrimidin-4-yl)oxyphenyl]-3-methylbut-2-en-1-one
CID 122634985
4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid
CID 56587966
1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 158077953
5-fluoro-2-N,4-N-bis(4-fluorophenyl)pyrimidine-2,4-diamine
CID 954308
5-[[4-(4-carboxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-hydroxybenzoic acid
CID 90489143
2-[4-[[2-[4-(carboxymethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenoxy]acetic acid
CID 118729094
5-fluoro-2-N,4-N-bis(3-phenylphenyl)pyrimidine-2,4-diamine
CID 66759549
2-N,4-N-bis[4-(dimethylamino)phenyl]-5-fluoropyrimidine-2,4-diamine
CID 22060718
4-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenol
CID 90489150
4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
CID 163214030

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one?
The IUPAC name of 1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one (CID 59174492) is 1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one?
The canonical SMILES for 1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one is CC(C)=CC(=O)c1ccc(Nc2nc(Nc3ccccc3)ncc2F)cc1.
What is the InChIKey of 1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one?
The InChIKey is ISEIHRRICUCTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O/c1-14(2)12-19(27)15-8-10-17(11-9-15)24-20-18(22)13-23-21(26-20)25-16-6-4-3-5-7-16/h3-13H,1-2H3,(H2,23,24,25,26).
What are the key properties of 1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one?
1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one has a molecular weight of 362.41 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 59174492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).