(E)-N-[3-[3-chloro-6-[4-fluoro-3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide

C28H31ClFN9O — CID 118361297

About (E)-N-[3-[3-chloro-6-[4-fluoro-3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[3-[3-chloro-6-[4-fluoro-3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 118361297) has the molecular formula C28H31ClFN9O and a molecular weight of 564.07 g/mol. Its IUPAC name is (E)-N-[3-[3-chloro-6-[4-fluoro-3-(4-methylpiperazin-1-yl)anilino]-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-fluoro-3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 118361297
• Molecular Formula: C28H31ClFN9O
• Molecular Weight: 564.07 g/mol
• Exact Mass: 563.23
• IUPAC Name: (E)-N-[3-[3-chloro-6-[4-fluoro-3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide
• SMILES: CN(C)C/C=C/C(=O)Nc1cccc(-c2nc(Nc3ccc(F)c(N4CCN(C)CC4)c3)nc3n[nH]c(Cl)c23)c1
• InChI: InChI=1S/C28H31ClFN9O/c1-37(2)11-5-8-23(40)31-19-7-4-6-18(16-19)25-24-26(29)35-36-27(24)34-28(33-25)32-20-9-10-21(30)22(17-20)39-14-12-38(3)13-15-39/h4-10,16-17H,11-15H2,1-3H3,(H,31,40)(H2,32,33,34,35,36)/b8-5+
• InChIKey: MEYBCVWQJBBUBH-VMPITWQZSA-N
• XLogP: 4.36
• TPSA: 105.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.07
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-fluoro-3-(4-methylpiperazin-1-yl)anilino]-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-fluoro-3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide (CID 118361297) is (E)-N-[3-[3-chloro-6-[4-fluoro-3-(4-methylpiperazin-1-yl)anilino]-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-fluoro-3-(4-methylpiperazin-1-yl)anilino]-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-fluoro-3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1cccc(-c2nc(Nc3ccc(F)c(N4CCN(C)CC4)c3)nc3n[nH]c(Cl)c23)c1.

What is the InChIKey of (E)-N-[3-[3-chloro-6-[4-fluoro-3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide?

The InChIKey is MEYBCVWQJBBUBH-VMPITWQZSA-N. The full InChI is InChI=1S/C28H31ClFN9O/c1-37(2)11-5-8-23(40)31-19-7-4-6-18(16-19)25-24-26(29)35-36-27(24)34-28(33-25)32-20-9-10-21(30)22(17-20)39-14-12-38(3)13-15-39/h4-10,16-17H,11-15H2,1-3H3,(H,31,40)(H2,32,33,34,35,36)/b8-5+.

What are the key properties of (E)-N-[3-[3-chloro-6-[4-fluoro-3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide?

(E)-N-[3-[3-chloro-6-[4-fluoro-3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 564.07 g/mol, XLogP of 4.36, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[3-chloro-6-[4-fluoro-3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 118361297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).