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

C146H151ClF5N21O9 — CID 159410307

IUPAC1-[4-chloro-3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one;2-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-(2-oxobut-3-enyl)benzonitrile
SMILESC=CC(=O)Cc1cc(OC)cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccc(N3CCOCC3)c(F)c2)c1.C=CC(=O)Cc1ccc(C#N)c(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccc(N3CCOCC3)c(F)c2)c1.C=CC(=O)Cc1ccc(Cl)c(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccc(N3CCOCC3)c(F)c2)c1.C=CC(=O)Cc1ccc(F)c(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccc(N3CCOCC3)c(F)c2)c1
InChIInChI=1S/C37H37FN6O2.C37H40FN5O3.C36H37ClFN5O2.C36H37F2N5O2/c1-2-32(45)20-27-9-11-28(24-39)33(21-27)36-29(19-26-10-12-35(34(38)22-26)44-15-17-46-18-16-44)25-40-37(42-36)41-30-7-6-8-31(23-30)43-13-4-3-5-14-43;1-3-32(44)20-27-19-28(23-33(21-27)45-2)36-29(18-26-10-11-35(34(38)22-26)43-14-16-46-17-15-43)25-39-37(41-36)40-30-8-7-9-31(24-30)42-12-5-4-6-13-42;2*1-2-30(44)20-26-9-11-32(37)31(21-26)35-27(19-25-10-12-34(33(38)22-25)43-15-17-45-18-16-43)24-39-36(41-35)40-28-7-6-8-29(23-28)42-13-4-3-5-14-42/h2,6-12,21-23,25H,1,3-5,13-20H2,(H,40,41,42);3,7-11,19,21-25H,1,4-6,12-18,20H2,2H3,(H,39,40,41);2*2,6-12,21-24H,1,3-5,13-20H2,(H,39,40,41)
InChIKeyLOMKSXHSFBIGAD-UHFFFAOYSA-N
MW2474.39 g/mol
LogP27.64
Rot. Bonds41

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

1-[4-chloro-3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one;2-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-(2-oxobut-3-enyl)benzonitrile (PubChem CID 159410307) has the molecular formula C146H151ClF5N21O9 and a molecular weight of 2474.39 g/mol. Its IUPAC name is 1-[4-chloro-3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one;2-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-(2-oxobut-3-enyl)benzonitrile.

Molecular Properties

Compound Name1-[4-chloro-3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one;2-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-(2-oxobut-3-enyl)benzonitrile
PubChem CID159410307
Molecular FormulaC146H151ClF5N21O9
Molecular Weight2474.39 g/mol
Exact Mass2472.16
IUPAC Name1-[4-chloro-3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one;2-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-(2-oxobut-3-enyl)benzonitrile
SMILESC=CC(=O)Cc1cc(OC)cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccc(N3CCOCC3)c(F)c2)c1.C=CC(=O)Cc1ccc(C#N)c(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccc(N3CCOCC3)c(F)c2)c1.C=CC(=O)Cc1ccc(Cl)c(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccc(N3CCOCC3)c(F)c2)c1.C=CC(=O)Cc1ccc(F)c(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccc(N3CCOCC3)c(F)c2)c1
InChIInChI=1S/C37H37FN6O2.C37H40FN5O3.C36H37ClFN5O2.C36H37F2N5O2/c1-2-32(45)20-27-9-11-28(24-39)33(21-27)36-29(19-26-10-12-35(34(38)22-26)44-15-17-46-18-16-44)25-40-37(42-36)41-30-7-6-8-31(23-30)43-13-4-3-5-14-43;1-3-32(44)20-27-19-28(23-33(21-27)45-2)36-29(18-26-10-11-35(34(38)22-26)43-14-16-46-17-15-43)25-39-37(41-36)40-30-8-7-9-31(24-30)42-12-5-4-6-13-42;2*1-2-30(44)20-26-9-11-32(37)31(21-26)35-27(19-25-10-12-34(33(38)22-25)43-15-17-45-18-16-43)24-39-36(41-35)40-28-7-6-8-29(23-28)42-13-4-3-5-14-42/h2,6-12,21-23,25H,1,3-5,13-20H2,(H,40,41,42);3,7-11,19,21-25H,1,4-6,12-18,20H2,2H3,(H,39,40,41);2*2,6-12,21-24H,1,3-5,13-20H2,(H,39,40,41)
InChIKeyLOMKSXHSFBIGAD-UHFFFAOYSA-N
XLogP27.64
TPSA315.38 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds41
Heavy Atoms182
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002474.39
LogP ≤ 527.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 1-[4-chloro-3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one;2-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-(2-oxobut-3-enyl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one;2-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-(2-oxobut-3-enyl)benzonitrile?
The IUPAC name of 1-[4-chloro-3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one;2-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-(2-oxobut-3-enyl)benzonitrile (CID 159410307) is 1-[4-chloro-3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one;2-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-(2-oxobut-3-enyl)benzonitrile.
What is the SMILES notation for 1-[4-chloro-3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one;2-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-(2-oxobut-3-enyl)benzonitrile?
The canonical SMILES for 1-[4-chloro-3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one;2-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-(2-oxobut-3-enyl)benzonitrile is C=CC(=O)Cc1cc(OC)cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccc(N3CCOCC3)c(F)c2)c1.C=CC(=O)Cc1ccc(C#N)c(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccc(N3CCOCC3)c(F)c2)c1.C=CC(=O)Cc1ccc(Cl)c(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccc(N3CCOCC3)c(F)c2)c1.C=CC(=O)Cc1ccc(F)c(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccc(N3CCOCC3)c(F)c2)c1.
What is the InChIKey of 1-[4-chloro-3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one;2-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-(2-oxobut-3-enyl)benzonitrile?
The InChIKey is LOMKSXHSFBIGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37FN6O2.C37H40FN5O3.C36H37ClFN5O2.C36H37F2N5O2/c1-2-32(45)20-27-9-11-28(24-39)33(21-27)36-29(19-26-10-12-35(34(38)22-26)44-15-17-46-18-16-44)25-40-37(42-36)41-30-7-6-8-31(23-30)43-13-4-3-5-14-43;1-3-32(44)20-27-19-28(23-33(21-27)45-2)36-29(18-26-10-11-35(34(38)22-26)43-14-16-46-17-15-43)25-39-37(41-36)40-30-8-7-9-31(24-30)42-12-5-4-6-13-42;2*1-2-30(44)20-26-9-11-32(37)31(21-26)35-27(19-25-10-12-34(33(38)22-25)43-15-17-45-18-16-43)24-39-36(41-35)40-28-7-6-8-29(23-28)42-13-4-3-5-14-42/h2,6-12,21-23,25H,1,3-5,13-20H2,(H,40,41,42);3,7-11,19,21-25H,1,4-6,12-18,20H2,2H3,(H,39,40,41);2*2,6-12,21-24H,1,3-5,13-20H2,(H,39,40,41).
What are the key properties of 1-[4-chloro-3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one;2-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-(2-oxobut-3-enyl)benzonitrile?
1-[4-chloro-3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one;2-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-(2-oxobut-3-enyl)benzonitrile has a molecular weight of 2474.39 g/mol, XLogP of 27.64, 41 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one;2-[5-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-(2-oxobut-3-enyl)benzonitrile is sourced from PubChem (CID 159410307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).