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

C163H161ClFN21O7 — CID 158712945

IUPAC1-[3-[5-benzyl-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-chlorophenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one;4-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile
SMILESC=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccccc2)ccc1C#N.C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccccc2)ccc1Cl.C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccccc2)ccc1F.C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccccc2)ccc1OC.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(OC)c(N4CCCCC4)c3)ncc2Cc2ccccc2)c1
InChIInChI=1S/C33H31N5O.2C33H34N4O2.C32H31ClN4O.C32H31FN4O/c1-2-31(39)20-27-19-25(14-15-26(27)22-34)32-28(18-24-10-5-3-6-11-24)23-35-33(37-32)36-29-12-9-13-30(21-29)38-16-7-4-8-17-38;1-3-30(38)21-26-20-25(15-16-31(26)39-2)32-27(19-24-11-6-4-7-12-24)23-34-33(36-32)35-28-13-10-14-29(22-28)37-17-8-5-9-18-37;1-3-29(38)21-25-13-10-14-26(20-25)32-27(19-24-11-6-4-7-12-24)23-34-33(36-32)35-28-15-16-31(39-2)30(22-28)37-17-8-5-9-18-37;2*1-2-29(38)20-25-19-24(14-15-30(25)33)31-26(18-23-10-5-3-6-11-23)22-34-32(36-31)35-27-12-9-13-28(21-27)37-16-7-4-8-17-37/h2-3,5-6,9-15,19,21,23H,1,4,7-8,16-18,20H2,(H,35,36,37);2*3-4,6-7,10-16,20,22-23H,1,5,8-9,17-19,21H2,2H3,(H,34,35,36);2*2-3,5-6,9-15,19,21-22H,1,4,7-8,16-18,20H2,(H,34,35,36)
InChIKeyIIYNRUVBCMSPFD-UHFFFAOYSA-N
MW2580.67 g/mol
LogP34.51
Rot. Bonds47

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

1-[3-[5-benzyl-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-chlorophenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one;4-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile (PubChem CID 158712945) has the molecular formula C163H161ClFN21O7 and a molecular weight of 2580.67 g/mol. Its IUPAC name is 1-[3-[5-benzyl-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-chlorophenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one;4-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile.

Molecular Properties

Compound Name1-[3-[5-benzyl-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-chlorophenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one;4-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile
PubChem CID158712945
Molecular FormulaC163H161ClFN21O7
Molecular Weight2580.67 g/mol
Exact Mass2578.26
IUPAC Name1-[3-[5-benzyl-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-chlorophenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one;4-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile
SMILESC=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccccc2)ccc1C#N.C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccccc2)ccc1Cl.C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccccc2)ccc1F.C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccccc2)ccc1OC.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(OC)c(N4CCCCC4)c3)ncc2Cc2ccccc2)c1
InChIInChI=1S/C33H31N5O.2C33H34N4O2.C32H31ClN4O.C32H31FN4O/c1-2-31(39)20-27-19-25(14-15-26(27)22-34)32-28(18-24-10-5-3-6-11-24)23-35-33(37-32)36-29-12-9-13-30(21-29)38-16-7-4-8-17-38;1-3-30(38)21-26-20-25(15-16-31(26)39-2)32-27(19-24-11-6-4-7-12-24)23-34-33(36-32)35-28-13-10-14-29(22-28)37-17-8-5-9-18-37;1-3-29(38)21-25-13-10-14-26(20-25)32-27(19-24-11-6-4-7-12-24)23-34-33(36-32)35-28-15-16-31(39-2)30(22-28)37-17-8-5-9-18-37;2*1-2-29(38)20-25-19-24(14-15-30(25)33)31-26(18-23-10-5-3-6-11-23)22-34-32(36-31)35-27-12-9-13-28(21-27)37-16-7-4-8-17-37/h2-3,5-6,9-15,19,21,23H,1,4,7-8,16-18,20H2,(H,35,36,37);2*3-4,6-7,10-16,20,22-23H,1,5,8-9,17-19,21H2,2H3,(H,34,35,36);2*2-3,5-6,9-15,19,21-22H,1,4,7-8,16-18,20H2,(H,34,35,36)
InChIKeyIIYNRUVBCMSPFD-UHFFFAOYSA-N
XLogP34.51
TPSA332.85 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds47
Heavy Atoms193
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002580.67
LogP ≤ 534.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 1-[3-[5-benzyl-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-chlorophenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one;4-[5-benzyl-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-benzyl-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-chlorophenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one;4-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile?
The IUPAC name of 1-[3-[5-benzyl-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-chlorophenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one;4-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile (CID 158712945) is 1-[3-[5-benzyl-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-chlorophenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one;4-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile.
What is the SMILES notation for 1-[3-[5-benzyl-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-chlorophenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one;4-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile?
The canonical SMILES for 1-[3-[5-benzyl-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-chlorophenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one;4-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile is C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccccc2)ccc1C#N.C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccccc2)ccc1Cl.C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccccc2)ccc1F.C=CC(=O)Cc1cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccccc2)ccc1OC.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(OC)c(N4CCCCC4)c3)ncc2Cc2ccccc2)c1.
What is the InChIKey of 1-[3-[5-benzyl-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-chlorophenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one;4-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile?
The InChIKey is IIYNRUVBCMSPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O.2C33H34N4O2.C32H31ClN4O.C32H31FN4O/c1-2-31(39)20-27-19-25(14-15-26(27)22-34)32-28(18-24-10-5-3-6-11-24)23-35-33(37-32)36-29-12-9-13-30(21-29)38-16-7-4-8-17-38;1-3-30(38)21-26-20-25(15-16-31(26)39-2)32-27(19-24-11-6-4-7-12-24)23-34-33(36-32)35-28-13-10-14-29(22-28)37-17-8-5-9-18-37;1-3-29(38)21-25-13-10-14-26(20-25)32-27(19-24-11-6-4-7-12-24)23-34-33(36-32)35-28-15-16-31(39-2)30(22-28)37-17-8-5-9-18-37;2*1-2-29(38)20-25-19-24(14-15-30(25)33)31-26(18-23-10-5-3-6-11-23)22-34-32(36-31)35-27-12-9-13-28(21-27)37-16-7-4-8-17-37/h2-3,5-6,9-15,19,21,23H,1,4,7-8,16-18,20H2,(H,35,36,37);2*3-4,6-7,10-16,20,22-23H,1,5,8-9,17-19,21H2,2H3,(H,34,35,36);2*2-3,5-6,9-15,19,21-22H,1,4,7-8,16-18,20H2,(H,34,35,36).
What are the key properties of 1-[3-[5-benzyl-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-chlorophenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one;4-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile?
1-[3-[5-benzyl-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-chlorophenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one;4-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile has a molecular weight of 2580.67 g/mol, XLogP of 34.51, 47 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-benzyl-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-chlorophenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-fluorophenyl]but-3-en-2-one;1-[5-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-methoxyphenyl]but-3-en-2-one;4-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-2-(2-oxobut-3-enyl)benzonitrile is sourced from PubChem (CID 158712945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).