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

C127H121Cl7F3N21O6 — CID 158193144

IUPAC1-[3-[5-chloro-2-(4-chloro-3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;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-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]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)ccc1OC.C=CC(=O)Cc1cc(F)cc(-c2nc(Nc3ccc(Cl)c(N4CCCCC4)c3)ncc2Cl)c1.C=CC(=O)Cc1cc(F)cc(-c2nc(Nc3ccc(F)c(N4CCCCC4)c3)ncc2Cl)c1
InChIInChI=1S/C26H24ClN5O.C26H27ClN4O2.C25H23Cl2FN4O.C25H24Cl2N4O.C25H23ClF2N4O/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;1-3-22(32)15-19-14-18(10-11-24(19)33-2)25-23(27)17-28-26(30-25)29-20-8-7-9-21(16-20)31-12-5-4-6-13-31;1-2-20(33)12-16-10-17(13-18(28)11-16)24-22(27)15-29-25(31-24)30-19-6-7-21(26)23(14-19)32-8-4-3-5-9-32;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;1-2-20(33)12-16-10-17(13-18(27)11-16)24-21(26)15-29-25(31-24)30-19-6-7-22(28)23(14-19)32-8-4-3-5-9-32/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);2,6-7,10-11,13-15H,1,3-5,8-9,12H2,(H,29,30,31);2,6-10,13,15-16H,1,3-5,11-12,14H2,(H,28,29,30);2,6-7,10-11,13-15H,1,3-5,8-9,12H2,(H,29,30,31)
InChIKeyFZZZLTQSKFTCBR-UHFFFAOYSA-N
MW2342.67 g/mol
LogP30.75
Rot. Bonds36

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

1-[3-[5-chloro-2-(4-chloro-3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;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-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one;4-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile (PubChem CID 158193144) has the molecular formula C127H121Cl7F3N21O6 and a molecular weight of 2342.67 g/mol. Its IUPAC name is 1-[3-[5-chloro-2-(4-chloro-3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;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-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]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-[3-[5-chloro-2-(4-chloro-3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;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-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one;4-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile
PubChem CID158193144
Molecular FormulaC127H121Cl7F3N21O6
Molecular Weight2342.67 g/mol
Exact Mass2337.76
IUPAC Name1-[3-[5-chloro-2-(4-chloro-3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;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-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]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)ccc1OC.C=CC(=O)Cc1cc(F)cc(-c2nc(Nc3ccc(Cl)c(N4CCCCC4)c3)ncc2Cl)c1.C=CC(=O)Cc1cc(F)cc(-c2nc(Nc3ccc(F)c(N4CCCCC4)c3)ncc2Cl)c1
InChIInChI=1S/C26H24ClN5O.C26H27ClN4O2.C25H23Cl2FN4O.C25H24Cl2N4O.C25H23ClF2N4O/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;1-3-22(32)15-19-14-18(10-11-24(19)33-2)25-23(27)17-28-26(30-25)29-20-8-7-9-21(16-20)31-12-5-4-6-13-31;1-2-20(33)12-16-10-17(13-18(28)11-16)24-22(27)15-29-25(31-24)30-19-6-7-21(26)23(14-19)32-8-4-3-5-9-32;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;1-2-20(33)12-16-10-17(13-18(27)11-16)24-21(26)15-29-25(31-24)30-19-6-7-22(28)23(14-19)32-8-4-3-5-9-32/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);2,6-7,10-11,13-15H,1,3-5,8-9,12H2,(H,29,30,31);2,6-10,13,15-16H,1,3-5,11-12,14H2,(H,28,29,30);2,6-7,10-11,13-15H,1,3-5,8-9,12H2,(H,29,30,31)
InChIKeyFZZZLTQSKFTCBR-UHFFFAOYSA-N
XLogP30.75
TPSA323.62 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds36
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002342.67
LogP ≤ 530.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 1-[3-[5-chloro-2-(4-chloro-3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;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-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]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-[3-[5-chloro-2-(4-chloro-3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;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-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]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-[3-[5-chloro-2-(4-chloro-3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;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-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one;4-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile (CID 158193144) is 1-[3-[5-chloro-2-(4-chloro-3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;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-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]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-[3-[5-chloro-2-(4-chloro-3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;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-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]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-[3-[5-chloro-2-(4-chloro-3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;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-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]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)ccc1OC.C=CC(=O)Cc1cc(F)cc(-c2nc(Nc3ccc(Cl)c(N4CCCCC4)c3)ncc2Cl)c1.C=CC(=O)Cc1cc(F)cc(-c2nc(Nc3ccc(F)c(N4CCCCC4)c3)ncc2Cl)c1.
What is the InChIKey of 1-[3-[5-chloro-2-(4-chloro-3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;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-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]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 FZZZLTQSKFTCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O.C26H27ClN4O2.C25H23Cl2FN4O.C25H24Cl2N4O.C25H23ClF2N4O/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;1-3-22(32)15-19-14-18(10-11-24(19)33-2)25-23(27)17-28-26(30-25)29-20-8-7-9-21(16-20)31-12-5-4-6-13-31;1-2-20(33)12-16-10-17(13-18(28)11-16)24-22(27)15-29-25(31-24)30-19-6-7-21(26)23(14-19)32-8-4-3-5-9-32;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;1-2-20(33)12-16-10-17(13-18(27)11-16)24-21(26)15-29-25(31-24)30-19-6-7-22(28)23(14-19)32-8-4-3-5-9-32/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);2,6-7,10-11,13-15H,1,3-5,8-9,12H2,(H,29,30,31);2,6-10,13,15-16H,1,3-5,11-12,14H2,(H,28,29,30);2,6-7,10-11,13-15H,1,3-5,8-9,12H2,(H,29,30,31).
What are the key properties of 1-[3-[5-chloro-2-(4-chloro-3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;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-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one;4-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile?
1-[3-[5-chloro-2-(4-chloro-3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;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-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]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 2342.67 g/mol, XLogP of 30.75, 36 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-chloro-2-(4-chloro-3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;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-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]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 158193144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).