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

C194H190ClF2N25O7 — CID 158669117

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

1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-chlorophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-isocyanophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one (PubChem CID 158669117) has the molecular formula C194H190ClF2N25O7 and a molecular weight of 3057.27 g/mol. Its IUPAC name is 1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-chlorophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-isocyanophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-chlorophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-isocyanophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
• PubChem CID: 158669117
• Molecular Formula: C194H190ClF2N25O7
• Molecular Weight: 3057.27 g/mol
• Exact Mass: 3054.49
• IUPAC Name: 1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-chlorophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-isocyanophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
• SMILES: C=CC(=O)Cc1cc(Cl)cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccccc2)c1.C=CC(=O)Cc1cc(F)cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccccc2)c1.C=CC(=O)Cc1cc(OC)cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccccc2)c1.C=CC(=O)Cc1ccc(F)c(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccccc2)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccccc2)c1.[C-]#[N+]c1cc(CC(=O)C=C)cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccccc2)c1
• InChI: InChI=1S/C33H31N5O.C33H34N4O2.C32H31ClN4O.2C32H31FN4O.C32H32N4O/c1-3-31(39)20-25-18-26(21-29(19-25)34-2)32-27(17-24-11-6-4-7-12-24)23-35-33(37-32)36-28-13-10-14-30(22-28)38-15-8-5-9-16-38;1-3-30(38)19-25-18-26(21-31(20-25)39-2)32-27(17-24-11-6-4-7-12-24)23-34-33(36-32)35-28-13-10-14-29(22-28)37-15-8-5-9-16-37;1-2-30(38)19-24-17-25(20-27(33)18-24)31-26(16-23-10-5-3-6-11-23)22-34-32(36-31)35-28-12-9-13-29(21-28)37-14-7-4-8-15-37;1-2-28(38)19-24-14-15-30(33)29(20-24)31-25(18-23-10-5-3-6-11-23)22-34-32(36-31)35-26-12-9-13-27(21-26)37-16-7-4-8-17-37;1-2-30(38)19-24-17-25(20-27(33)18-24)31-26(16-23-10-5-3-6-11-23)22-34-32(36-31)35-28-12-9-13-29(21-28)37-14-7-4-8-15-37;1-2-30(37)21-25-13-9-14-26(20-25)31-27(19-24-11-5-3-6-12-24)23-33-32(35-31)34-28-15-10-16-29(22-28)36-17-7-4-8-18-36/h3-4,6-7,10-14,18-19,21-23H,1,5,8-9,15-17,20H2,(H,35,36,37);3-4,6-7,10-14,18,20-23H,1,5,8-9,15-17,19H2,2H3,(H,34,35,36);2-3,5-6,9-13,17-18,20-22H,1,4,7-8,14-16,19H2,(H,34,35,36);2-3,5-6,9-15,20-22H,1,4,7-8,16-19H2,(H,34,35,36);2-3,5-6,9-13,17-18,20-22H,1,4,7-8,14-16,19H2,(H,34,35,36);2-3,5-6,9-16,20,22-23H,1,4,7-8,17-19,21H2,(H,33,34,35)
• InChIKey: IDSOUDOVAAAPBP-UHFFFAOYSA-N
• XLogP: 42.09
• TPSA: 362.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 55
• Heavy Atoms: 229
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3057.27
LogP ≤ 5	42.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-chlorophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-isocyanophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?

The IUPAC name of 1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-chlorophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-isocyanophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one (CID 158669117) is 1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-chlorophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-isocyanophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one.

What is the SMILES notation for 1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-chlorophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-isocyanophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?

The canonical SMILES for 1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-chlorophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-isocyanophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one is C=CC(=O)Cc1cc(Cl)cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccccc2)c1.C=CC(=O)Cc1cc(F)cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccccc2)c1.C=CC(=O)Cc1cc(OC)cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccccc2)c1.C=CC(=O)Cc1ccc(F)c(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccccc2)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccccc2)c1.[C-]#[N+]c1cc(CC(=O)C=C)cc(-c2nc(Nc3cccc(N4CCCCC4)c3)ncc2Cc2ccccc2)c1.

What is the InChIKey of 1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-chlorophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-isocyanophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?

The InChIKey is IDSOUDOVAAAPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O.C33H34N4O2.C32H31ClN4O.2C32H31FN4O.C32H32N4O/c1-3-31(39)20-25-18-26(21-29(19-25)34-2)32-27(17-24-11-6-4-7-12-24)23-35-33(37-32)36-28-13-10-14-30(22-28)38-15-8-5-9-16-38;1-3-30(38)19-25-18-26(21-31(20-25)39-2)32-27(17-24-11-6-4-7-12-24)23-34-33(36-32)35-28-13-10-14-29(22-28)37-15-8-5-9-16-37;1-2-30(38)19-24-17-25(20-27(33)18-24)31-26(16-23-10-5-3-6-11-23)22-34-32(36-31)35-28-12-9-13-29(21-28)37-14-7-4-8-15-37;1-2-28(38)19-24-14-15-30(33)29(20-24)31-25(18-23-10-5-3-6-11-23)22-34-32(36-31)35-26-12-9-13-27(21-26)37-16-7-4-8-17-37;1-2-30(38)19-24-17-25(20-27(33)18-24)31-26(16-23-10-5-3-6-11-23)22-34-32(36-31)35-28-12-9-13-29(21-28)37-14-7-4-8-15-37;1-2-30(37)21-25-13-9-14-26(20-25)31-27(19-24-11-5-3-6-12-24)23-33-32(35-31)34-28-15-10-16-29(22-28)36-17-7-4-8-18-36/h3-4,6-7,10-14,18-19,21-23H,1,5,8-9,15-17,20H2,(H,35,36,37);3-4,6-7,10-14,18,20-23H,1,5,8-9,15-17,19H2,2H3,(H,34,35,36);2-3,5-6,9-13,17-18,20-22H,1,4,7-8,14-16,19H2,(H,34,35,36);2-3,5-6,9-15,20-22H,1,4,7-8,16-19H2,(H,34,35,36);2-3,5-6,9-13,17-18,20-22H,1,4,7-8,14-16,19H2,(H,34,35,36);2-3,5-6,9-16,20,22-23H,1,4,7-8,17-19,21H2,(H,33,34,35).

What are the key properties of 1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-chlorophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-isocyanophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?

1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-chlorophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-isocyanophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one has a molecular weight of 3057.27 g/mol, XLogP of 42.09, 55 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-chlorophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-4-fluorophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-fluorophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-isocyanophenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]-5-methoxyphenyl]but-3-en-2-one;1-[3-[5-benzyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 158669117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).