1-[3-chloro-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-chloro-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one

C165H165Cl2FN38O7 — CID 159065272

About 1-[3-chloro-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-chloro-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one

1-[3-chloro-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-chloro-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one (PubChem CID 159065272) has the molecular formula C165H165Cl2FN38O7 and a molecular weight of 2882.30 g/mol. Its IUPAC name is 1-[3-chloro-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-chloro-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[3-chloro-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-chloro-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
• PubChem CID: 159065272
• Molecular Formula: C165H165Cl2FN38O7
• Molecular Weight: 2882.30 g/mol
• Exact Mass: 2879.31
• IUPAC Name: 1-[3-chloro-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-chloro-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
• SMILES: C=CC(=O)Cc1cc(Cl)cc(-c2nc(Nc3cccc(N4CCC(C)CC4)c3)nc3[nH]ncc23)c1.C=CC(=O)Cc1cc(OC)cc(-c2nc(Nc3cccc(N4CCC(C)CC4)c3)nc3[nH]ncc23)c1.C=CC(=O)Cc1ccc(Cl)c(-c2nc(Nc3cccc(N4CCC(C)CC4)c3)nc3[nH]ncc23)c1.C=CC(=O)Cc1ccc(F)c(-c2nc(Nc3cccc(N4CCC(C)CC4)c3)nc3[nH]ncc23)c1.[C-]#[N+]c1cc(CC(=O)C=C)cc(-c2nc(Nc3cccc(N4CCC(C)CC4)c3)nc3[nH]ncc23)c1.[C-]#[N+]c1ccc(CC(=O)C=C)cc1-c1nc(Nc2cccc(N3CCC(C)CC3)c2)nc2[nH]ncc12
• InChI: InChI=1S/2C28H27N7O.C28H30N6O2.2C27H27ClN6O.C27H27FN6O/c1-4-24(36)14-19-12-20(15-22(13-19)29-3)26-25-17-30-34-27(25)33-28(32-26)31-21-6-5-7-23(16-21)35-10-8-18(2)9-11-35;1-4-22(36)14-19-8-9-25(29-3)23(15-19)26-24-17-30-34-27(24)33-28(32-26)31-20-6-5-7-21(16-20)35-12-10-18(2)11-13-35;1-4-23(35)13-19-12-20(15-24(14-19)36-3)26-25-17-29-33-27(25)32-28(31-26)30-21-6-5-7-22(16-21)34-10-8-18(2)9-11-34;1-3-23(35)13-18-11-19(14-20(28)12-18)25-24-16-29-33-26(24)32-27(31-25)30-21-5-4-6-22(15-21)34-9-7-17(2)8-10-34;2*1-3-21(35)13-18-7-8-24(28)22(14-18)25-23-16-29-33-26(23)32-27(31-25)30-19-5-4-6-20(15-19)34-11-9-17(2)10-12-34/h4-7,12-13,15-18H,1,8-11,14H2,2H3,(H2,30,31,32,33,34);4-9,15-18H,1,10-14H2,2H3,(H2,30,31,32,33,34);4-7,12,14-18H,1,8-11,13H2,2-3H3,(H2,29,30,31,32,33);3-6,11-12,14-17H,1,7-10,13H2,2H3,(H2,29,30,31,32,33);2*3-8,14-17H,1,9-13H2,2H3,(H2,29,30,31,32,33)
• InChIKey: JYYZIMKSASSDMJ-UHFFFAOYSA-N
• XLogP: 34.34
• TPSA: 538.75 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 37
• Rotatable Bonds: 43
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2882.30
LogP ≤ 5	34.34
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	37

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-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-chloro-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?

The IUPAC name of 1-[3-chloro-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-chloro-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one (CID 159065272) is 1-[3-chloro-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-chloro-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one.

What is the SMILES notation for 1-[3-chloro-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-chloro-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?

The canonical SMILES for 1-[3-chloro-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-chloro-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one is C=CC(=O)Cc1cc(Cl)cc(-c2nc(Nc3cccc(N4CCC(C)CC4)c3)nc3[nH]ncc23)c1.C=CC(=O)Cc1cc(OC)cc(-c2nc(Nc3cccc(N4CCC(C)CC4)c3)nc3[nH]ncc23)c1.C=CC(=O)Cc1ccc(Cl)c(-c2nc(Nc3cccc(N4CCC(C)CC4)c3)nc3[nH]ncc23)c1.C=CC(=O)Cc1ccc(F)c(-c2nc(Nc3cccc(N4CCC(C)CC4)c3)nc3[nH]ncc23)c1.[C-]#[N+]c1cc(CC(=O)C=C)cc(-c2nc(Nc3cccc(N4CCC(C)CC4)c3)nc3[nH]ncc23)c1.[C-]#[N+]c1ccc(CC(=O)C=C)cc1-c1nc(Nc2cccc(N3CCC(C)CC3)c2)nc2[nH]ncc12.

What is the InChIKey of 1-[3-chloro-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-chloro-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?

The InChIKey is JYYZIMKSASSDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H27N7O.C28H30N6O2.2C27H27ClN6O.C27H27FN6O/c1-4-24(36)14-19-12-20(15-22(13-19)29-3)26-25-17-30-34-27(25)33-28(32-26)31-21-6-5-7-23(16-21)35-10-8-18(2)9-11-35;1-4-22(36)14-19-8-9-25(29-3)23(15-19)26-24-17-30-34-27(24)33-28(32-26)31-20-6-5-7-21(16-20)35-12-10-18(2)11-13-35;1-4-23(35)13-19-12-20(15-24(14-19)36-3)26-25-17-29-33-27(25)32-28(31-26)30-21-6-5-7-22(16-21)34-10-8-18(2)9-11-34;1-3-23(35)13-18-11-19(14-20(28)12-18)25-24-16-29-33-26(24)32-27(31-25)30-21-5-4-6-22(15-21)34-9-7-17(2)8-10-34;2*1-3-21(35)13-18-7-8-24(28)22(14-18)25-23-16-29-33-26(23)32-27(31-25)30-19-5-4-6-20(15-19)34-11-9-17(2)10-12-34/h4-7,12-13,15-18H,1,8-11,14H2,2H3,(H2,30,31,32,33,34);4-9,15-18H,1,10-14H2,2H3,(H2,30,31,32,33,34);4-7,12,14-18H,1,8-11,13H2,2-3H3,(H2,29,30,31,32,33);3-6,11-12,14-17H,1,7-10,13H2,2H3,(H2,29,30,31,32,33);2*3-8,14-17H,1,9-13H2,2H3,(H2,29,30,31,32,33).

What are the key properties of 1-[3-chloro-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-chloro-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?

1-[3-chloro-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-chloro-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one has a molecular weight of 2882.30 g/mol, XLogP of 34.34, 43 rotatable bonds, 12 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-chloro-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-isocyano-3-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[6-[3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 159065272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).