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

C133H141ClFN21O7 — CID 157255346

IUPAC1-[2-chloro-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-methoxy-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-methoxy-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one;4-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile
SMILESC=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2C)ccc1C#N.C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2C)ccc1Cl.C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2C)ccc1F.C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2C)ccc1OC.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(OC)c(N4CCCCC4)c3)ncc2C)c1
InChIInChI=1S/C27H27N5O.2C27H30N4O2.C26H27ClN4O.C26H27FN4O/c1-3-25(33)15-22-14-20(10-11-21(22)17-28)26-19(2)18-29-27(31-26)30-23-8-7-9-24(16-23)32-12-5-4-6-13-32;1-4-24(32)16-21-15-20(11-12-25(21)33-3)26-19(2)18-28-27(30-26)29-22-9-8-10-23(17-22)31-13-6-5-7-14-31;1-4-23(32)16-20-9-8-10-21(15-20)26-19(2)18-28-27(30-26)29-22-11-12-25(33-3)24(17-22)31-13-6-5-7-14-31;2*1-3-23(32)15-20-14-19(10-11-24(20)27)25-18(2)17-28-26(30-25)29-21-8-7-9-22(16-21)31-12-5-4-6-13-31/h3,7-11,14,16,18H,1,4-6,12-13,15H2,2H3,(H,29,30,31);2*4,8-12,15,17-18H,1,5-7,13-14,16H2,2-3H3,(H,28,29,30);2*3,7-11,14,16-17H,1,4-6,12-13,15H2,2H3,(H,28,29,30)
InChIKeyAWVDBFGSNPNRNY-UHFFFAOYSA-N
MW2200.18 g/mol
LogP28.10
Rot. Bonds37

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

1-[2-chloro-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-methoxy-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-methoxy-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one;4-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile (PubChem CID 157255346) has the molecular formula C133H141ClFN21O7 and a molecular weight of 2200.18 g/mol. Its IUPAC name is 1-[2-chloro-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-methoxy-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-methoxy-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one;4-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile.

Molecular Properties

Compound Name1-[2-chloro-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-methoxy-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-methoxy-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one;4-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile
PubChem CID157255346
Molecular FormulaC133H141ClFN21O7
Molecular Weight2200.18 g/mol
Exact Mass2198.10
IUPAC Name1-[2-chloro-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-methoxy-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-methoxy-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one;4-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile
SMILESC=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2C)ccc1C#N.C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2C)ccc1Cl.C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2C)ccc1F.C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2C)ccc1OC.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(OC)c(N4CCCCC4)c3)ncc2C)c1
InChIInChI=1S/C27H27N5O.2C27H30N4O2.C26H27ClN4O.C26H27FN4O/c1-3-25(33)15-22-14-20(10-11-21(22)17-28)26-19(2)18-29-27(31-26)30-23-8-7-9-24(16-23)32-12-5-4-6-13-32;1-4-24(32)16-21-15-20(11-12-25(21)33-3)26-19(2)18-28-27(30-26)29-22-9-8-10-23(17-22)31-13-6-5-7-14-31;1-4-23(32)16-20-9-8-10-21(15-20)26-19(2)18-28-27(30-26)29-22-11-12-25(33-3)24(17-22)31-13-6-5-7-14-31;2*1-3-23(32)15-20-14-19(10-11-24(20)27)25-18(2)17-28-26(30-25)29-21-8-7-9-22(16-21)31-12-5-4-6-13-31/h3,7-11,14,16,18H,1,4-6,12-13,15H2,2H3,(H,29,30,31);2*4,8-12,15,17-18H,1,5-7,13-14,16H2,2-3H3,(H,28,29,30);2*3,7-11,14,16-17H,1,4-6,12-13,15H2,2H3,(H,28,29,30)
InChIKeyAWVDBFGSNPNRNY-UHFFFAOYSA-N
XLogP28.10
TPSA332.85 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds37
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002200.18
LogP ≤ 528.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 1-[2-chloro-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-methoxy-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-methoxy-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one;4-[5-methyl-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-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-methoxy-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-methoxy-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one;4-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile?
The IUPAC name of 1-[2-chloro-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-methoxy-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-methoxy-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one;4-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile (CID 157255346) is 1-[2-chloro-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-methoxy-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-methoxy-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one;4-[5-methyl-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-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-methoxy-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-methoxy-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one;4-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile?
The canonical SMILES for 1-[2-chloro-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-methoxy-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-methoxy-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one;4-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile is C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2C)ccc1C#N.C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2C)ccc1Cl.C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2C)ccc1F.C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2C)ccc1OC.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(OC)c(N4CCCCC4)c3)ncc2C)c1.
What is the InChIKey of 1-[2-chloro-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-methoxy-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-methoxy-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one;4-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile?
The InChIKey is AWVDBFGSNPNRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O.2C27H30N4O2.C26H27ClN4O.C26H27FN4O/c1-3-25(33)15-22-14-20(10-11-21(22)17-28)26-19(2)18-29-27(31-26)30-23-8-7-9-24(16-23)32-12-5-4-6-13-32;1-4-24(32)16-21-15-20(11-12-25(21)33-3)26-19(2)18-28-27(30-26)29-22-9-8-10-23(17-22)31-13-6-5-7-14-31;1-4-23(32)16-20-9-8-10-21(15-20)26-19(2)18-28-27(30-26)29-22-11-12-25(33-3)24(17-22)31-13-6-5-7-14-31;2*1-3-23(32)15-20-14-19(10-11-24(20)27)25-18(2)17-28-26(30-25)29-21-8-7-9-22(16-21)31-12-5-4-6-13-31/h3,7-11,14,16,18H,1,4-6,12-13,15H2,2H3,(H,29,30,31);2*4,8-12,15,17-18H,1,5-7,13-14,16H2,2-3H3,(H,28,29,30);2*3,7-11,14,16-17H,1,4-6,12-13,15H2,2H3,(H,28,29,30).
What are the key properties of 1-[2-chloro-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-methoxy-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-methoxy-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one;4-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile?
1-[2-chloro-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-methoxy-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-methoxy-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one;4-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile has a molecular weight of 2200.18 g/mol, XLogP of 28.10, 37 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-methoxy-5-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(4-methoxy-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one;4-[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile is sourced from PubChem (CID 157255346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).