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

C163H156ClF6N21O7 — CID 159991278

IUPAC1-[2-chloro-5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-[(3-fluorophenyl)methyl]-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one;4-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile
SMILESC=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2cccc(F)c2)ccc1C#N.C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2cccc(F)c2)ccc1Cl.C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2cccc(F)c2)ccc1F.C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2cccc(F)c2)ccc1OC.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(OC)c(N4CCCCC4)c3)ncc2Cc2cccc(F)c2)c1
InChIInChI=1S/C33H30FN5O.2C33H33FN4O2.C32H30ClFN4O.C32H30F2N4O/c1-2-31(40)19-26-18-24(12-13-25(26)21-35)32-27(16-23-8-6-9-28(34)17-23)22-36-33(38-32)37-29-10-7-11-30(20-29)39-14-4-3-5-15-39;1-3-29(39)20-24-9-7-11-25(17-24)32-26(18-23-10-8-12-27(34)19-23)22-35-33(37-32)36-28-13-14-31(40-2)30(21-28)38-15-5-4-6-16-38;1-3-30(39)20-25-19-24(13-14-31(25)40-2)32-26(17-23-9-7-10-27(34)18-23)22-35-33(37-32)36-28-11-8-12-29(21-28)38-15-5-4-6-16-38;1-2-29(39)19-24-18-23(12-13-30(24)33)31-25(16-22-8-6-9-26(34)17-22)21-35-32(37-31)36-27-10-7-11-28(20-27)38-14-4-3-5-15-38;1-2-29(39)19-24-18-23(12-13-30(24)34)31-25(16-22-8-6-9-26(33)17-22)21-35-32(37-31)36-27-10-7-11-28(20-27)38-14-4-3-5-15-38/h2,6-13,17-18,20,22H,1,3-5,14-16,19H2,(H,36,37,38);3,7-14,17,19,21-22H,1,4-6,15-16,18,20H2,2H3,(H,35,36,37);3,7-14,18-19,21-22H,1,4-6,15-17,20H2,2H3,(H,35,36,37);2*2,6-13,17-18,20-21H,1,3-5,14-16,19H2,(H,35,36,37)
InChIKeyOGZAOJGTAJDFCE-UHFFFAOYSA-N
MW2670.62 g/mol
LogP35.21
Rot. Bonds47

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

1-[2-chloro-5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-[(3-fluorophenyl)methyl]-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one;4-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile (PubChem CID 159991278) has the molecular formula C163H156ClF6N21O7 and a molecular weight of 2670.62 g/mol. Its IUPAC name is 1-[2-chloro-5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-[(3-fluorophenyl)methyl]-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one;4-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile.

Molecular Properties

Compound Name1-[2-chloro-5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-[(3-fluorophenyl)methyl]-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one;4-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile
PubChem CID159991278
Molecular FormulaC163H156ClF6N21O7
Molecular Weight2670.62 g/mol
Exact Mass2668.21
IUPAC Name1-[2-chloro-5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-[(3-fluorophenyl)methyl]-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one;4-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile
SMILESC=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2cccc(F)c2)ccc1C#N.C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2cccc(F)c2)ccc1Cl.C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2cccc(F)c2)ccc1F.C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2cccc(F)c2)ccc1OC.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(OC)c(N4CCCCC4)c3)ncc2Cc2cccc(F)c2)c1
InChIInChI=1S/C33H30FN5O.2C33H33FN4O2.C32H30ClFN4O.C32H30F2N4O/c1-2-31(40)19-26-18-24(12-13-25(26)21-35)32-27(16-23-8-6-9-28(34)17-23)22-36-33(38-32)37-29-10-7-11-30(20-29)39-14-4-3-5-15-39;1-3-29(39)20-24-9-7-11-25(17-24)32-26(18-23-10-8-12-27(34)19-23)22-35-33(37-32)36-28-13-14-31(40-2)30(21-28)38-15-5-4-6-16-38;1-3-30(39)20-25-19-24(13-14-31(25)40-2)32-26(17-23-9-7-10-27(34)18-23)22-35-33(37-32)36-28-11-8-12-29(21-28)38-15-5-4-6-16-38;1-2-29(39)19-24-18-23(12-13-30(24)33)31-25(16-22-8-6-9-26(34)17-22)21-35-32(37-31)36-27-10-7-11-28(20-27)38-14-4-3-5-15-38;1-2-29(39)19-24-18-23(12-13-30(24)34)31-25(16-22-8-6-9-26(33)17-22)21-35-32(37-31)36-27-10-7-11-28(20-27)38-14-4-3-5-15-38/h2,6-13,17-18,20,22H,1,3-5,14-16,19H2,(H,36,37,38);3,7-14,17,19,21-22H,1,4-6,15-16,18,20H2,2H3,(H,35,36,37);3,7-14,18-19,21-22H,1,4-6,15-17,20H2,2H3,(H,35,36,37);2*2,6-13,17-18,20-21H,1,3-5,14-16,19H2,(H,35,36,37)
InChIKeyOGZAOJGTAJDFCE-UHFFFAOYSA-N
XLogP35.21
TPSA332.85 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds47
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002670.62
LogP ≤ 535.21
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-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-[(3-fluorophenyl)methyl]-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one;4-[5-[(3-fluorophenyl)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-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-[(3-fluorophenyl)methyl]-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one;4-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile?
The IUPAC name of 1-[2-chloro-5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-[(3-fluorophenyl)methyl]-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one;4-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile (CID 159991278) is 1-[2-chloro-5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-[(3-fluorophenyl)methyl]-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one;4-[5-[(3-fluorophenyl)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-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-[(3-fluorophenyl)methyl]-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one;4-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile?
The canonical SMILES for 1-[2-chloro-5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-[(3-fluorophenyl)methyl]-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one;4-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile is C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2cccc(F)c2)ccc1C#N.C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2cccc(F)c2)ccc1Cl.C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2cccc(F)c2)ccc1F.C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2cccc(F)c2)ccc1OC.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(OC)c(N4CCCCC4)c3)ncc2Cc2cccc(F)c2)c1.
What is the InChIKey of 1-[2-chloro-5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-[(3-fluorophenyl)methyl]-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one;4-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile?
The InChIKey is OGZAOJGTAJDFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN5O.2C33H33FN4O2.C32H30ClFN4O.C32H30F2N4O/c1-2-31(40)19-26-18-24(12-13-25(26)21-35)32-27(16-23-8-6-9-28(34)17-23)22-36-33(38-32)37-29-10-7-11-30(20-29)39-14-4-3-5-15-39;1-3-29(39)20-24-9-7-11-25(17-24)32-26(18-23-10-8-12-27(34)19-23)22-35-33(37-32)36-28-13-14-31(40-2)30(21-28)38-15-5-4-6-16-38;1-3-30(39)20-25-19-24(13-14-31(25)40-2)32-26(17-23-9-7-10-27(34)18-23)22-35-33(37-32)36-28-11-8-12-29(21-28)38-15-5-4-6-16-38;1-2-29(39)19-24-18-23(12-13-30(24)33)31-25(16-22-8-6-9-26(34)17-22)21-35-32(37-31)36-27-10-7-11-28(20-27)38-14-4-3-5-15-38;1-2-29(39)19-24-18-23(12-13-30(24)34)31-25(16-22-8-6-9-26(33)17-22)21-35-32(37-31)36-27-10-7-11-28(20-27)38-14-4-3-5-15-38/h2,6-13,17-18,20,22H,1,3-5,14-16,19H2,(H,36,37,38);3,7-14,17,19,21-22H,1,4-6,15-16,18,20H2,2H3,(H,35,36,37);3,7-14,18-19,21-22H,1,4-6,15-17,20H2,2H3,(H,35,36,37);2*2,6-13,17-18,20-21H,1,3-5,14-16,19H2,(H,35,36,37).
What are the key properties of 1-[2-chloro-5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-[(3-fluorophenyl)methyl]-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one;4-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile?
1-[2-chloro-5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-[(3-fluorophenyl)methyl]-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one;4-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile has a molecular weight of 2670.62 g/mol, XLogP of 35.21, 47 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-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-[(3-fluorophenyl)methyl]-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one;4-[5-[(3-fluorophenyl)methyl]-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile is sourced from PubChem (CID 159991278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).