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

C27H28ClFN8O2 — CID 118361558

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

(E)-N-[4-chloro-3-[6-(4-fluoro-3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 118361558) has the molecular formula C27H28ClFN8O2 and a molecular weight of 551.03 g/mol. Its IUPAC name is (E)-N-[4-chloro-3-[6-(4-fluoro-3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-chloro-3-[6-(4-fluoro-3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 118361558
• Molecular Formula: C27H28ClFN8O2
• Molecular Weight: 551.03 g/mol
• Exact Mass: 550.20
• IUPAC Name: (E)-N-[4-chloro-3-[6-(4-fluoro-3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide
• SMILES: CN(C)C/C=C/C(=O)Nc1ccc(Cl)c(-c2nc(Nc3ccc(F)c(N4CCOCC4)c3)nc3[nH]ncc23)c1
• InChI: InChI=1S/C27H28ClFN8O2/c1-36(2)9-3-4-24(38)31-17-5-7-21(28)19(14-17)25-20-16-30-35-26(20)34-27(33-25)32-18-6-8-22(29)23(15-18)37-10-12-39-13-11-37/h3-8,14-16H,9-13H2,1-2H3,(H,31,38)(H2,30,32,33,34,35)/b4-3+
• InChIKey: XUYNEJZLBPQRRA-ONEGZZNKSA-N
• XLogP: 4.45
• TPSA: 111.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.03
LogP ≤ 5	4.45
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-[4-chloro-3-[6-(4-fluoro-3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[4-chloro-3-[6-(4-fluoro-3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide (CID 118361558) is (E)-N-[4-chloro-3-[6-(4-fluoro-3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[4-chloro-3-[6-(4-fluoro-3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[4-chloro-3-[6-(4-fluoro-3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1ccc(Cl)c(-c2nc(Nc3ccc(F)c(N4CCOCC4)c3)nc3[nH]ncc23)c1.

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

The InChIKey is XUYNEJZLBPQRRA-ONEGZZNKSA-N. The full InChI is InChI=1S/C27H28ClFN8O2/c1-36(2)9-3-4-24(38)31-17-5-7-21(28)19(14-17)25-20-16-30-35-26(20)34-27(33-25)32-18-6-8-22(29)23(15-18)37-10-12-39-13-11-37/h3-8,14-16H,9-13H2,1-2H3,(H,31,38)(H2,30,32,33,34,35)/b4-3+.

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

(E)-N-[4-chloro-3-[6-(4-fluoro-3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 551.03 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-chloro-3-[6-(4-fluoro-3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 118361558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).