(E)-N-[3-[3-chloro-6-(4-methoxy-3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide

C28H31ClN8O3 — CID 118361530

About (E)-N-[3-[3-chloro-6-(4-methoxy-3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[3-[3-chloro-6-(4-methoxy-3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 118361530) has the molecular formula C28H31ClN8O3 and a molecular weight of 563.06 g/mol. Its IUPAC name is (E)-N-[3-[3-chloro-6-(4-methoxy-3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[3-chloro-6-(4-methoxy-3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 118361530
• Molecular Formula: C28H31ClN8O3
• Molecular Weight: 563.06 g/mol
• Exact Mass: 562.22
• IUPAC Name: (E)-N-[3-[3-chloro-6-(4-methoxy-3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide
• SMILES: COc1ccc(Nc2nc(-c3cccc(NC(=O)/C=C/CN(C)C)c3)c3c(Cl)[nH]nc3n2)cc1N1CCOCC1
• InChI: InChI=1S/C28H31ClN8O3/c1-36(2)11-5-8-23(38)30-19-7-4-6-18(16-19)25-24-26(29)34-35-27(24)33-28(32-25)31-20-9-10-22(39-3)21(17-20)37-12-14-40-15-13-37/h4-10,16-17H,11-15H2,1-3H3,(H,30,38)(H2,31,32,33,34,35)/b8-5+
• InChIKey: KSIGXJADFQEVLL-VMPITWQZSA-N
• XLogP: 4.32
• TPSA: 120.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.06
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[3-chloro-6-(4-methoxy-3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[3-[3-chloro-6-(4-methoxy-3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide (CID 118361530) is (E)-N-[3-[3-chloro-6-(4-methoxy-3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[3-[3-chloro-6-(4-methoxy-3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[3-[3-chloro-6-(4-methoxy-3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide is COc1ccc(Nc2nc(-c3cccc(NC(=O)/C=C/CN(C)C)c3)c3c(Cl)[nH]nc3n2)cc1N1CCOCC1.

What is the InChIKey of (E)-N-[3-[3-chloro-6-(4-methoxy-3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide?

The InChIKey is KSIGXJADFQEVLL-VMPITWQZSA-N. The full InChI is InChI=1S/C28H31ClN8O3/c1-36(2)11-5-8-23(38)30-19-7-4-6-18(16-19)25-24-26(29)34-35-27(24)33-28(32-25)31-20-9-10-22(39-3)21(17-20)37-12-14-40-15-13-37/h4-10,16-17H,11-15H2,1-3H3,(H,30,38)(H2,31,32,33,34,35)/b8-5+.

What are the key properties of (E)-N-[3-[3-chloro-6-(4-methoxy-3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide?

(E)-N-[3-[3-chloro-6-(4-methoxy-3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 563.06 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[3-chloro-6-(4-methoxy-3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 118361530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).