1-[3-chloro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one

C127H129ClFN21O6 — CID 161103207

About 1-[3-chloro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one

1-[3-chloro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one (PubChem CID 161103207) has the molecular formula C127H129ClFN21O6 and a molecular weight of 2100.02 g/mol. Its IUPAC name is 1-[3-chloro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[3-chloro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
• PubChem CID: 161103207
• Molecular Formula: C127H129ClFN21O6
• Molecular Weight: 2100.02 g/mol
• Exact Mass: 2098.01
• IUPAC Name: 1-[3-chloro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
• SMILES: C=CC(=O)Cc1cc(Cl)cc(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)c1.C=CC(=O)Cc1cc(F)cc(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)c1.C=CC(=O)Cc1cc(OC)cc(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)c1.C=CC(=O)Cc1cccc(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)c1.[C-]#[N+]c1cc(CC(=O)C=C)cc(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)c1
• InChI: InChI=1S/C26H25N5O.C26H28N4O2.C25H25ClN4O.C25H25FN4O.C25H26N4O/c1-3-24(32)16-19-14-20(17-22(15-19)27-2)25-10-11-28-26(30-25)29-21-8-7-9-23(18-21)31-12-5-4-6-13-31;1-3-23(31)15-19-14-20(17-24(16-19)32-2)25-10-11-27-26(29-25)28-21-8-7-9-22(18-21)30-12-5-4-6-13-30;2*1-2-23(31)15-18-13-19(16-20(26)14-18)24-9-10-27-25(29-24)28-21-7-6-8-22(17-21)30-11-4-3-5-12-30;1-2-23(30)17-19-8-6-9-20(16-19)24-12-13-26-25(28-24)27-21-10-7-11-22(18-21)29-14-4-3-5-15-29/h3,7-11,14-15,17-18H,1,4-6,12-13,16H2,(H,28,29,30);3,7-11,14,16-18H,1,4-6,12-13,15H2,2H3,(H,27,28,29);2*2,6-10,13-14,16-17H,1,3-5,11-12,15H2,(H,27,28,29);2,6-13,16,18H,1,3-5,14-15,17H2,(H,26,27,28)
• InChIKey: UIRZCIAQEUFVPH-UHFFFAOYSA-N
• XLogP: 27.23
• TPSA: 304.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 36
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2100.02
LogP ≤ 5	27.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

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-chloro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?

The IUPAC name of 1-[3-chloro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one (CID 161103207) is 1-[3-chloro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one.

What is the SMILES notation for 1-[3-chloro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?

The canonical SMILES for 1-[3-chloro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one is C=CC(=O)Cc1cc(Cl)cc(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)c1.C=CC(=O)Cc1cc(F)cc(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)c1.C=CC(=O)Cc1cc(OC)cc(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)c1.C=CC(=O)Cc1cccc(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)c1.[C-]#[N+]c1cc(CC(=O)C=C)cc(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)c1.

What is the InChIKey of 1-[3-chloro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?

The InChIKey is UIRZCIAQEUFVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O.C26H28N4O2.C25H25ClN4O.C25H25FN4O.C25H26N4O/c1-3-24(32)16-19-14-20(17-22(15-19)27-2)25-10-11-28-26(30-25)29-21-8-7-9-23(18-21)31-12-5-4-6-13-31;1-3-23(31)15-19-14-20(17-24(16-19)32-2)25-10-11-27-26(29-25)28-21-8-7-9-22(18-21)30-12-5-4-6-13-30;2*1-2-23(31)15-18-13-19(16-20(26)14-18)24-9-10-27-25(29-24)28-21-7-6-8-22(17-21)30-11-4-3-5-12-30;1-2-23(30)17-19-8-6-9-20(16-19)24-12-13-26-25(28-24)27-21-10-7-11-22(18-21)29-14-4-3-5-15-29/h3,7-11,14-15,17-18H,1,4-6,12-13,16H2,(H,28,29,30);3,7-11,14,16-18H,1,4-6,12-13,15H2,2H3,(H,27,28,29);2*2,6-10,13-14,16-17H,1,3-5,11-12,15H2,(H,27,28,29);2,6-13,16,18H,1,3-5,14-15,17H2,(H,26,27,28).

What are the key properties of 1-[3-chloro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?

1-[3-chloro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one has a molecular weight of 2100.02 g/mol, XLogP of 27.23, 36 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 161103207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).