1-[3-[5-chloro-2-[3-fluoro-5-hydroxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one

C25H25ClFN5O2 — CID 157201234

IUPAC1-[3-[5-chloro-2-[3-fluoro-5-hydroxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cccc(-c2nc(Nc3cc(O)c(N4CCN(C)CC4)c(F)c3)ncc2Cl)c1
InChIInChI=1S/C25H25ClFN5O2/c1-3-19(33)12-16-5-4-6-17(11-16)23-20(26)15-28-25(30-23)29-18-13-21(27)24(22(34)14-18)32-9-7-31(2)8-10-32/h3-6,11,13-15,34H,1,7-10,12H2,2H3,(H,28,29,30)
InChIKeyUYDURGGVSFYDCZ-UHFFFAOYSA-N
MW481.96 g/mol
LogP4.43
Rot. Bonds7

About 1-[3-[5-chloro-2-[3-fluoro-5-hydroxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one

1-[3-[5-chloro-2-[3-fluoro-5-hydroxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one (PubChem CID 157201234) has the molecular formula C25H25ClFN5O2 and a molecular weight of 481.96 g/mol. Its IUPAC name is 1-[3-[5-chloro-2-[3-fluoro-5-hydroxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[3-[5-chloro-2-[3-fluoro-5-hydroxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one
PubChem CID157201234
Molecular FormulaC25H25ClFN5O2
Molecular Weight481.96 g/mol
Exact Mass481.17
IUPAC Name1-[3-[5-chloro-2-[3-fluoro-5-hydroxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cccc(-c2nc(Nc3cc(O)c(N4CCN(C)CC4)c(F)c3)ncc2Cl)c1
InChIInChI=1S/C25H25ClFN5O2/c1-3-19(33)12-16-5-4-6-17(11-16)23-20(26)15-28-25(30-23)29-18-13-21(27)24(22(34)14-18)32-9-7-31(2)8-10-32/h3-6,11,13-15,34H,1,7-10,12H2,2H3,(H,28,29,30)
InChIKeyUYDURGGVSFYDCZ-UHFFFAOYSA-N
XLogP4.43
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.96
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-[5-[[5-chloro-4-[3-(2-oxobut-3-enyl)phenyl]pyrimidin-2-yl]amino]-3-fluoro-2-(4-methylpiperazin-1-yl)phenoxy]-3-oxo-1-phosphonopropyl]phosphonic acid
CID 157201237
1-[3-[5-chloro-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 158218313
1-[3-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 147633581
1-[3-[[[5-chloro-2-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one
CID 160628211
N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118354491
1-[3-[3-fluoro-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 158068202
[4-[[5-chloro-4-[3-(2-oxobut-3-enyl)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl] dihydrogen phosphate
CID 161067817
1-[3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 161146229
1-[3-[5-chloro-2-[3-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-[3-[3-(4-methylpiperidin-1-yl)propoxy]anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-[3-[3-(4-methylpiperidin-1-yl)propylamino]anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 160680317
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-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 158025454
1-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 167676739

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-chloro-2-[3-fluoro-5-hydroxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one?
The IUPAC name of 1-[3-[5-chloro-2-[3-fluoro-5-hydroxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one (CID 157201234) is 1-[3-[5-chloro-2-[3-fluoro-5-hydroxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one.
What is the SMILES notation for 1-[3-[5-chloro-2-[3-fluoro-5-hydroxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one?
The canonical SMILES for 1-[3-[5-chloro-2-[3-fluoro-5-hydroxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one is C=CC(=O)Cc1cccc(-c2nc(Nc3cc(O)c(N4CCN(C)CC4)c(F)c3)ncc2Cl)c1.
What is the InChIKey of 1-[3-[5-chloro-2-[3-fluoro-5-hydroxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one?
The InChIKey is UYDURGGVSFYDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN5O2/c1-3-19(33)12-16-5-4-6-17(11-16)23-20(26)15-28-25(30-23)29-18-13-21(27)24(22(34)14-18)32-9-7-31(2)8-10-32/h3-6,11,13-15,34H,1,7-10,12H2,2H3,(H,28,29,30).
What are the key properties of 1-[3-[5-chloro-2-[3-fluoro-5-hydroxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one?
1-[3-[5-chloro-2-[3-fluoro-5-hydroxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one has a molecular weight of 481.96 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-chloro-2-[3-fluoro-5-hydroxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 157201234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).