1-[3-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one

C24H23ClN4O2 — CID 147633581

IUPAC1-[3-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2Cl)c1
InChIInChI=1S/C24H23ClN4O2/c1-2-21(30)15-17-4-3-5-18(14-17)23-22(25)16-26-24(28-23)27-19-6-8-20(9-7-19)29-10-12-31-13-11-29/h2-9,14,16H,1,10-13,15H2,(H,26,27,28)
InChIKeyGGEQEXXNPMFFKT-UHFFFAOYSA-N
MW434.93 g/mol
LogP4.67
Rot. Bonds7

About 1-[3-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one

1-[3-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one (PubChem CID 147633581) has the molecular formula C24H23ClN4O2 and a molecular weight of 434.93 g/mol. Its IUPAC name is 1-[3-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[3-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
PubChem CID147633581
Molecular FormulaC24H23ClN4O2
Molecular Weight434.93 g/mol
Exact Mass434.15
IUPAC Name1-[3-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2Cl)c1
InChIInChI=1S/C24H23ClN4O2/c1-2-21(30)15-17-4-3-5-18(14-17)23-22(25)16-26-24(28-23)27-19-6-8-20(9-7-19)29-10-12-31-13-11-29/h2-9,14,16H,1,10-13,15H2,(H,26,27,28)
InChIKeyGGEQEXXNPMFFKT-UHFFFAOYSA-N
XLogP4.67
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[3-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one with MolForge

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Related Compounds

1-[3-[5-chloro-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 158218313
[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-chloro-2-(3-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 147691524
1-[3-[[[5-chloro-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one
CID 159180199
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
1-[2-chloro-5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 158025454
1-[3-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 161146229
1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one
CID 157338088
N-[3-[5-chloro-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361445
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-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 167676739
N-[4-chloro-3-[2-(3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361394

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?
The IUPAC name of 1-[3-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one (CID 147633581) is 1-[3-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one.
What is the SMILES notation for 1-[3-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?
The canonical SMILES for 1-[3-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one is C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2Cl)c1.
What is the InChIKey of 1-[3-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?
The InChIKey is GGEQEXXNPMFFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O2/c1-2-21(30)15-17-4-3-5-18(14-17)23-22(25)16-26-24(28-23)27-19-6-8-20(9-7-19)29-10-12-31-13-11-29/h2-9,14,16H,1,10-13,15H2,(H,26,27,28).
What are the key properties of 1-[3-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?
1-[3-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one has a molecular weight of 434.93 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 147633581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).