1-[3-[5-chloro-2-[3-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-[3-[3-(4-methylpiperidin-1-yl)propoxy]anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-[3-[3-(4-methylpiperidin-1-yl)propylamino]anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one

C84H94Cl3N13O4 — CID 160680317

About 1-[3-[5-chloro-2-[3-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-[3-[3-(4-methylpiperidin-1-yl)propoxy]anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-[3-[3-(4-methylpiperidin-1-yl)propylamino]anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one

1-[3-[5-chloro-2-[3-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-[3-[3-(4-methylpiperidin-1-yl)propoxy]anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-[3-[3-(4-methylpiperidin-1-yl)propylamino]anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one (PubChem CID 160680317) has the molecular formula C84H94Cl3N13O4 and a molecular weight of 1456.12 g/mol. Its IUPAC name is 1-[3-[5-chloro-2-[3-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-[3-[3-(4-methylpiperidin-1-yl)propoxy]anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-[3-[3-(4-methylpiperidin-1-yl)propylamino]anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[3-[5-chloro-2-[3-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-[3-[3-(4-methylpiperidin-1-yl)propoxy]anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-[3-[3-(4-methylpiperidin-1-yl)propylamino]anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one
• PubChem CID: 160680317
• Molecular Formula: C84H94Cl3N13O4
• Molecular Weight: 1456.12 g/mol
• Exact Mass: 1453.66
• IUPAC Name: 1-[3-[5-chloro-2-[3-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-[3-[3-(4-methylpiperidin-1-yl)propoxy]anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-[3-[3-(4-methylpiperidin-1-yl)propylamino]anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one
• SMILES: C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCC(C)CC4)c3)ncc2Cl)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(NCCCN4CCC(C)CC4)c3)ncc2Cl)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(OCCCN4CCC(C)CC4)c3)ncc2Cl)c1
• InChI: InChI=1S/C29H34ClN5O.C29H33ClN4O2.C26H27ClN4O/c1-3-26(36)18-22-7-4-8-23(17-22)28-27(30)20-32-29(34-28)33-25-10-5-9-24(19-25)31-13-6-14-35-15-11-21(2)12-16-35;1-3-25(35)18-22-7-4-8-23(17-22)28-27(30)20-31-29(33-28)32-24-9-5-10-26(19-24)36-16-6-13-34-14-11-21(2)12-15-34;1-3-23(32)15-19-6-4-7-20(14-19)25-24(27)17-28-26(30-25)29-21-8-5-9-22(16-21)31-12-10-18(2)11-13-31/h3-5,7-10,17,19-21,31H,1,6,11-16,18H2,2H3,(H,32,33,34);3-5,7-10,17,19-21H,1,6,11-16,18H2,2H3,(H,31,32,33);3-9,14,16-18H,1,10-13,15H2,2H3,(H,28,29,30)
• InChIKey: ROBDBQYPCQPOSY-UHFFFAOYSA-N
• XLogP: 18.79
• TPSA: 195.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1456.12
LogP ≤ 5	18.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-chloro-2-[3-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-[3-[3-(4-methylpiperidin-1-yl)propoxy]anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-[3-[3-(4-methylpiperidin-1-yl)propylamino]anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one?

The IUPAC name of 1-[3-[5-chloro-2-[3-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-[3-[3-(4-methylpiperidin-1-yl)propoxy]anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-[3-[3-(4-methylpiperidin-1-yl)propylamino]anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one (CID 160680317) is 1-[3-[5-chloro-2-[3-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-[3-[3-(4-methylpiperidin-1-yl)propoxy]anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-[3-[3-(4-methylpiperidin-1-yl)propylamino]anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one.

What is the SMILES notation for 1-[3-[5-chloro-2-[3-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-[3-[3-(4-methylpiperidin-1-yl)propoxy]anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-[3-[3-(4-methylpiperidin-1-yl)propylamino]anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one?

The canonical SMILES for 1-[3-[5-chloro-2-[3-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-[3-[3-(4-methylpiperidin-1-yl)propoxy]anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-[3-[3-(4-methylpiperidin-1-yl)propylamino]anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one is C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCC(C)CC4)c3)ncc2Cl)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(NCCCN4CCC(C)CC4)c3)ncc2Cl)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(OCCCN4CCC(C)CC4)c3)ncc2Cl)c1.

What is the InChIKey of 1-[3-[5-chloro-2-[3-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-[3-[3-(4-methylpiperidin-1-yl)propoxy]anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-[3-[3-(4-methylpiperidin-1-yl)propylamino]anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one?

The InChIKey is ROBDBQYPCQPOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O.C29H33ClN4O2.C26H27ClN4O/c1-3-26(36)18-22-7-4-8-23(17-22)28-27(30)20-32-29(34-28)33-25-10-5-9-24(19-25)31-13-6-14-35-15-11-21(2)12-16-35;1-3-25(35)18-22-7-4-8-23(17-22)28-27(30)20-31-29(33-28)32-24-9-5-10-26(19-24)36-16-6-13-34-14-11-21(2)12-15-34;1-3-23(32)15-19-6-4-7-20(14-19)25-24(27)17-28-26(30-25)29-21-8-5-9-22(16-21)31-12-10-18(2)11-13-31/h3-5,7-10,17,19-21,31H,1,6,11-16,18H2,2H3,(H,32,33,34);3-5,7-10,17,19-21H,1,6,11-16,18H2,2H3,(H,31,32,33);3-9,14,16-18H,1,10-13,15H2,2H3,(H,28,29,30).

What are the key properties of 1-[3-[5-chloro-2-[3-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-[3-[3-(4-methylpiperidin-1-yl)propoxy]anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-[3-[3-(4-methylpiperidin-1-yl)propylamino]anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one?

1-[3-[5-chloro-2-[3-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-[3-[3-(4-methylpiperidin-1-yl)propoxy]anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-[3-[3-(4-methylpiperidin-1-yl)propylamino]anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one has a molecular weight of 1456.12 g/mol, XLogP of 18.79, 29 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-chloro-2-[3-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-[3-[3-(4-methylpiperidin-1-yl)propoxy]anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-[3-[3-(4-methylpiperidin-1-yl)propylamino]anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 160680317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).