1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-methoxy-5-[5-[(4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one

C145H153ClF4N20O10 — CID 158230176

IUPAC1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-methoxy-5-[5-[(4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccc(N3CCOCC3)cc2)ccc1OC.C=CC(=O)Cc1cc(F)cc(-c2nc(Nc3ccc(Cl)c(N4CCCCC4)c3)ncc2Cc2ccc(N3CCOCC3)cc2)c1.C=CC(=O)Cc1cc(F)cc(-c2nc(Nc3ccc(F)c(N4CCCCC4)c3)ncc2Cc2ccc(N3CCOCC3)cc2)c1.C=CC(=O)Cc1cc(F)cc(-c2nc(Nc3ccc(O)c(N4CCCCC4)c3)ncc2Cc2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C37H41N5O3.C36H37ClFN5O2.C36H37F2N5O2.C36H38FN5O3/c1-3-34(43)24-29-23-28(12-15-35(29)44-2)36-30(22-27-10-13-32(14-11-27)42-18-20-45-21-19-42)26-38-37(40-36)39-31-8-7-9-33(25-31)41-16-5-4-6-17-41;1-2-32(44)21-26-19-27(22-29(38)20-26)35-28(18-25-6-9-31(10-7-25)42-14-16-45-17-15-42)24-39-36(41-35)40-30-8-11-33(37)34(23-30)43-12-4-3-5-13-43;1-2-32(44)21-26-19-27(22-29(37)20-26)35-28(18-25-6-9-31(10-7-25)42-14-16-45-17-15-42)24-39-36(41-35)40-30-8-11-33(38)34(23-30)43-12-4-3-5-13-43;1-2-32(43)21-26-19-27(22-29(37)20-26)35-28(18-25-6-9-31(10-7-25)41-14-16-45-17-15-41)24-38-36(40-35)39-30-8-11-34(44)33(23-30)42-12-4-3-5-13-42/h3,7-15,23,25-26H,1,4-6,16-22,24H2,2H3,(H,38,39,40);2*2,6-11,19-20,22-24H,1,3-5,12-18,21H2,(H,39,40,41);2,6-11,19-20,22-24,44H,1,3-5,12-18,21H2,(H,38,39,40)
InChIKeyGEHAPRNRHZOHEE-UHFFFAOYSA-N
MW2447.39 g/mol
LogP27.33
Rot. Bonds41

About 1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-methoxy-5-[5-[(4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one

1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-methoxy-5-[5-[(4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one (PubChem CID 158230176) has the molecular formula C145H153ClF4N20O10 and a molecular weight of 2447.39 g/mol. Its IUPAC name is 1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-methoxy-5-[5-[(4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-methoxy-5-[5-[(4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
PubChem CID158230176
Molecular FormulaC145H153ClF4N20O10
Molecular Weight2447.39 g/mol
Exact Mass2445.17
IUPAC Name1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-methoxy-5-[5-[(4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccc(N3CCOCC3)cc2)ccc1OC.C=CC(=O)Cc1cc(F)cc(-c2nc(Nc3ccc(Cl)c(N4CCCCC4)c3)ncc2Cc2ccc(N3CCOCC3)cc2)c1.C=CC(=O)Cc1cc(F)cc(-c2nc(Nc3ccc(F)c(N4CCCCC4)c3)ncc2Cc2ccc(N3CCOCC3)cc2)c1.C=CC(=O)Cc1cc(F)cc(-c2nc(Nc3ccc(O)c(N4CCCCC4)c3)ncc2Cc2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C37H41N5O3.C36H37ClFN5O2.C36H37F2N5O2.C36H38FN5O3/c1-3-34(43)24-29-23-28(12-15-35(29)44-2)36-30(22-27-10-13-32(14-11-27)42-18-20-45-21-19-42)26-38-37(40-36)39-31-8-7-9-33(25-31)41-16-5-4-6-17-41;1-2-32(44)21-26-19-27(22-29(38)20-26)35-28(18-25-6-9-31(10-7-25)42-14-16-45-17-15-42)24-39-36(41-35)40-30-8-11-33(37)34(23-30)43-12-4-3-5-13-43;1-2-32(44)21-26-19-27(22-29(37)20-26)35-28(18-25-6-9-31(10-7-25)42-14-16-45-17-15-42)24-39-36(41-35)40-30-8-11-33(38)34(23-30)43-12-4-3-5-13-43;1-2-32(43)21-26-19-27(22-29(37)20-26)35-28(18-25-6-9-31(10-7-25)41-14-16-45-17-15-41)24-38-36(40-35)39-30-8-11-34(44)33(23-30)42-12-4-3-5-13-42/h3,7-15,23,25-26H,1,4-6,16-22,24H2,2H3,(H,38,39,40);2*2,6-11,19-20,22-24H,1,3-5,12-18,21H2,(H,39,40,41);2,6-11,19-20,22-24,44H,1,3-5,12-18,21H2,(H,38,39,40)
InChIKeyGEHAPRNRHZOHEE-UHFFFAOYSA-N
XLogP27.33
TPSA311.82 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds41
Heavy Atoms180
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002447.39
LogP ≤ 527.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-methoxy-5-[5-[(4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-methoxy-5-[5-[(4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?
The IUPAC name of 1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-methoxy-5-[5-[(4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one (CID 158230176) is 1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-methoxy-5-[5-[(4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one.
What is the SMILES notation for 1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-methoxy-5-[5-[(4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?
The canonical SMILES for 1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-methoxy-5-[5-[(4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one is C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccc(N3CCOCC3)cc2)ccc1OC.C=CC(=O)Cc1cc(F)cc(-c2nc(Nc3ccc(Cl)c(N4CCCCC4)c3)ncc2Cc2ccc(N3CCOCC3)cc2)c1.C=CC(=O)Cc1cc(F)cc(-c2nc(Nc3ccc(F)c(N4CCCCC4)c3)ncc2Cc2ccc(N3CCOCC3)cc2)c1.C=CC(=O)Cc1cc(F)cc(-c2nc(Nc3ccc(O)c(N4CCCCC4)c3)ncc2Cc2ccc(N3CCOCC3)cc2)c1.
What is the InChIKey of 1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-methoxy-5-[5-[(4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?
The InChIKey is GEHAPRNRHZOHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N5O3.C36H37ClFN5O2.C36H37F2N5O2.C36H38FN5O3/c1-3-34(43)24-29-23-28(12-15-35(29)44-2)36-30(22-27-10-13-32(14-11-27)42-18-20-45-21-19-42)26-38-37(40-36)39-31-8-7-9-33(25-31)41-16-5-4-6-17-41;1-2-32(44)21-26-19-27(22-29(38)20-26)35-28(18-25-6-9-31(10-7-25)42-14-16-45-17-15-42)24-39-36(41-35)40-30-8-11-33(37)34(23-30)43-12-4-3-5-13-43;1-2-32(44)21-26-19-27(22-29(37)20-26)35-28(18-25-6-9-31(10-7-25)42-14-16-45-17-15-42)24-39-36(41-35)40-30-8-11-33(38)34(23-30)43-12-4-3-5-13-43;1-2-32(43)21-26-19-27(22-29(37)20-26)35-28(18-25-6-9-31(10-7-25)41-14-16-45-17-15-41)24-38-36(40-35)39-30-8-11-34(44)33(23-30)42-12-4-3-5-13-42/h3,7-15,23,25-26H,1,4-6,16-22,24H2,2H3,(H,38,39,40);2*2,6-11,19-20,22-24H,1,3-5,12-18,21H2,(H,39,40,41);2,6-11,19-20,22-24,44H,1,3-5,12-18,21H2,(H,38,39,40).
What are the key properties of 1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-methoxy-5-[5-[(4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?
1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-methoxy-5-[5-[(4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one has a molecular weight of 2447.39 g/mol, XLogP of 27.33, 41 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)-5-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-methoxy-5-[5-[(4-morpholin-4-ylphenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 158230176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).