1-[2-chloro-5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]but-3-en-2-one;4-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile

C127H124Cl6FN21O7 — CID 158025452

IUPAC1-[2-chloro-5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]but-3-en-2-one;4-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile
SMILESC=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cl)ccc1C#N.C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cl)ccc1Cl.C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cl)ccc1F.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(O)c(N4CCCCC4)c3)ncc2Cl)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(OC)c(N4CCCCC4)c3)ncc2Cl)c1
InChIInChI=1S/C26H24ClN5O.C26H27ClN4O2.C25H24Cl2N4O.C25H24ClFN4O.C25H25ClN4O2/c1-2-23(33)14-20-13-18(9-10-19(20)16-28)25-24(27)17-29-26(31-25)30-21-7-6-8-22(15-21)32-11-4-3-5-12-32;1-3-21(32)15-18-8-7-9-19(14-18)25-22(27)17-28-26(30-25)29-20-10-11-24(33-2)23(16-20)31-12-5-4-6-13-31;1-2-21(32)14-18-13-17(9-10-22(18)26)24-23(27)16-28-25(30-24)29-19-7-6-8-20(15-19)31-11-4-3-5-12-31;1-2-21(32)14-18-13-17(9-10-23(18)27)24-22(26)16-28-25(30-24)29-19-7-6-8-20(15-19)31-11-4-3-5-12-31;1-2-20(31)14-17-7-6-8-18(13-17)24-21(26)16-27-25(29-24)28-19-9-10-23(32)22(15-19)30-11-4-3-5-12-30/h2,6-10,13,15,17H,1,3-5,11-12,14H2,(H,29,30,31);3,7-11,14,16-17H,1,4-6,12-13,15H2,2H3,(H,28,29,30);2*2,6-10,13,15-16H,1,3-5,11-12,14H2,(H,28,29,30);2,6-10,13,15-16,32H,1,3-5,11-12,14H2,(H,27,28,29)
InChIKeyFGOBCLYDKADUER-UHFFFAOYSA-N
MW2288.24 g/mol
LogP29.52
Rot. Bonds36

About 1-[2-chloro-5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]but-3-en-2-one;4-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile

1-[2-chloro-5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]but-3-en-2-one;4-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile (PubChem CID 158025452) has the molecular formula C127H124Cl6FN21O7 and a molecular weight of 2288.24 g/mol. Its IUPAC name is 1-[2-chloro-5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]but-3-en-2-one;4-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile.

Molecular Properties

Compound Name1-[2-chloro-5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]but-3-en-2-one;4-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile
PubChem CID158025452
Molecular FormulaC127H124Cl6FN21O7
Molecular Weight2288.24 g/mol
Exact Mass2283.81
IUPAC Name1-[2-chloro-5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]but-3-en-2-one;4-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile
SMILESC=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cl)ccc1C#N.C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cl)ccc1Cl.C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cl)ccc1F.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(O)c(N4CCCCC4)c3)ncc2Cl)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(OC)c(N4CCCCC4)c3)ncc2Cl)c1
InChIInChI=1S/C26H24ClN5O.C26H27ClN4O2.C25H24Cl2N4O.C25H24ClFN4O.C25H25ClN4O2/c1-2-23(33)14-20-13-18(9-10-19(20)16-28)25-24(27)17-29-26(31-25)30-21-7-6-8-22(15-21)32-11-4-3-5-12-32;1-3-21(32)15-18-8-7-9-19(14-18)25-22(27)17-28-26(30-25)29-20-10-11-24(33-2)23(16-20)31-12-5-4-6-13-31;1-2-21(32)14-18-13-17(9-10-22(18)26)24-23(27)16-28-25(30-24)29-19-7-6-8-20(15-19)31-11-4-3-5-12-31;1-2-21(32)14-18-13-17(9-10-23(18)27)24-22(26)16-28-25(30-24)29-19-7-6-8-20(15-19)31-11-4-3-5-12-31;1-2-20(31)14-17-7-6-8-18(13-17)24-21(26)16-27-25(29-24)28-19-9-10-23(32)22(15-19)30-11-4-3-5-12-30/h2,6-10,13,15,17H,1,3-5,11-12,14H2,(H,29,30,31);3,7-11,14,16-17H,1,4-6,12-13,15H2,2H3,(H,28,29,30);2*2,6-10,13,15-16H,1,3-5,11-12,14H2,(H,28,29,30);2,6-10,13,15-16,32H,1,3-5,11-12,14H2,(H,27,28,29)
InChIKeyFGOBCLYDKADUER-UHFFFAOYSA-N
XLogP29.52
TPSA343.85 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds36
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002288.24
LogP ≤ 529.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 1-[2-chloro-5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]but-3-en-2-one;4-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]but-3-en-2-one;4-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile?
The IUPAC name of 1-[2-chloro-5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]but-3-en-2-one;4-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile (CID 158025452) is 1-[2-chloro-5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]but-3-en-2-one;4-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile.
What is the SMILES notation for 1-[2-chloro-5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]but-3-en-2-one;4-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile?
The canonical SMILES for 1-[2-chloro-5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]but-3-en-2-one;4-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile is C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cl)ccc1C#N.C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cl)ccc1Cl.C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cl)ccc1F.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(O)c(N4CCCCC4)c3)ncc2Cl)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(OC)c(N4CCCCC4)c3)ncc2Cl)c1.
What is the InChIKey of 1-[2-chloro-5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]but-3-en-2-one;4-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile?
The InChIKey is FGOBCLYDKADUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O.C26H27ClN4O2.C25H24Cl2N4O.C25H24ClFN4O.C25H25ClN4O2/c1-2-23(33)14-20-13-18(9-10-19(20)16-28)25-24(27)17-29-26(31-25)30-21-7-6-8-22(15-21)32-11-4-3-5-12-32;1-3-21(32)15-18-8-7-9-19(14-18)25-22(27)17-28-26(30-25)29-20-10-11-24(33-2)23(16-20)31-12-5-4-6-13-31;1-2-21(32)14-18-13-17(9-10-22(18)26)24-23(27)16-28-25(30-24)29-19-7-6-8-20(15-19)31-11-4-3-5-12-31;1-2-21(32)14-18-13-17(9-10-23(18)27)24-22(26)16-28-25(30-24)29-19-7-6-8-20(15-19)31-11-4-3-5-12-31;1-2-20(31)14-17-7-6-8-18(13-17)24-21(26)16-27-25(29-24)28-19-9-10-23(32)22(15-19)30-11-4-3-5-12-30/h2,6-10,13,15,17H,1,3-5,11-12,14H2,(H,29,30,31);3,7-11,14,16-17H,1,4-6,12-13,15H2,2H3,(H,28,29,30);2*2,6-10,13,15-16H,1,3-5,11-12,14H2,(H,28,29,30);2,6-10,13,15-16,32H,1,3-5,11-12,14H2,(H,27,28,29).
What are the key properties of 1-[2-chloro-5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]but-3-en-2-one;4-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile?
1-[2-chloro-5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]but-3-en-2-one;4-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile has a molecular weight of 2288.24 g/mol, XLogP of 29.52, 36 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]but-3-en-2-one;4-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile is sourced from PubChem (CID 158025452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).