1-[2-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one

C26H26F2N4O — CID 159141230

IUPAC1-[2-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(-c2nc(Nc3ccc(F)c(N4CCCCC4)c3)ncc2C)ccc1F
InChIInChI=1S/C26H26F2N4O/c1-3-21(33)14-19-13-18(7-9-22(19)27)25-17(2)16-29-26(31-25)30-20-8-10-23(28)24(15-20)32-11-5-4-6-12-32/h3,7-10,13,15-16H,1,4-6,11-12,14H2,2H3,(H,29,30,31)
InChIKeyKTKWBFDPCFPVSG-UHFFFAOYSA-N
MW448.52 g/mol
LogP5.76
Rot. Bonds7

About 1-[2-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one

1-[2-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one (PubChem CID 159141230) has the molecular formula C26H26F2N4O and a molecular weight of 448.52 g/mol. Its IUPAC name is 1-[2-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[2-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one
PubChem CID159141230
Molecular FormulaC26H26F2N4O
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name1-[2-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(-c2nc(Nc3ccc(F)c(N4CCCCC4)c3)ncc2C)ccc1F
InChIInChI=1S/C26H26F2N4O/c1-3-21(33)14-19-13-18(7-9-22(19)27)25-17(2)16-29-26(31-25)30-20-8-10-23(28)24(15-20)32-11-5-4-6-12-32/h3,7-10,13,15-16H,1,4-6,11-12,14H2,2H3,(H,29,30,31)
InChIKeyKTKWBFDPCFPVSG-UHFFFAOYSA-N
XLogP5.76
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[2-(4-methoxy-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one
CID 157255351
1-[2-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 161224344
1-[3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 161146229
1-[3-fluoro-5-[5-fluoro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 158706413
1-[3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 158501429
1-[2-chloro-5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 158025454
1-[3-methoxy-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 161146233
N-[2-fluoro-5-[5-fluoro-2-(4-fluoro-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361636
1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one
CID 157338088
1-[2-chloro-5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 159991280
1-[3-[5-chloro-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 158218313
1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 158230179

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one?
The IUPAC name of 1-[2-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one (CID 159141230) is 1-[2-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one.
What is the SMILES notation for 1-[2-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one?
The canonical SMILES for 1-[2-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one is C=CC(=O)Cc1cc(-c2nc(Nc3ccc(F)c(N4CCCCC4)c3)ncc2C)ccc1F.
What is the InChIKey of 1-[2-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one?
The InChIKey is KTKWBFDPCFPVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O/c1-3-21(33)14-19-13-18(7-9-22(19)27)25-17(2)16-29-26(31-25)30-20-8-10-23(28)24(15-20)32-11-5-4-6-12-32/h3,7-10,13,15-16H,1,4-6,11-12,14H2,2H3,(H,29,30,31).
What are the key properties of 1-[2-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one?
1-[2-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one has a molecular weight of 448.52 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 159141230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).