(E)-N-[3-chloro-5-[6-[3-(4-iodopiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide

C27H29ClIN9O — CID 149366686

About (E)-N-[3-chloro-5-[6-[3-(4-iodopiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[3-chloro-5-[6-[3-(4-iodopiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 149366686) has the molecular formula C27H29ClIN9O and a molecular weight of 657.95 g/mol. Its IUPAC name is (E)-N-[3-chloro-5-[6-[3-(4-iodopiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-chloro-5-[6-[3-(4-iodopiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 149366686
• Molecular Formula: C27H29ClIN9O
• Molecular Weight: 657.95 g/mol
• Exact Mass: 657.12
• IUPAC Name: (E)-N-[3-chloro-5-[6-[3-(4-iodopiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide
• SMILES: CN(C)C/C=C/C(=O)Nc1cc(Cl)cc(-c2nc(Nc3cccc(N4CCN(I)CC4)c3)nc3[nH]ncc23)c1
• InChI: InChI=1S/C27H29ClIN9O/c1-36(2)8-4-7-24(39)31-21-14-18(13-19(28)15-21)25-23-17-30-35-26(23)34-27(33-25)32-20-5-3-6-22(16-20)37-9-11-38(29)12-10-37/h3-7,13-17H,8-12H2,1-2H3,(H,31,39)(H2,30,32,33,34,35)/b7-4+
• InChIKey: YIZLIXFSJIDUSK-QPJJXVBHSA-N
• XLogP: 4.95
• TPSA: 105.31 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	657.95
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-chloro-5-[6-[3-(4-iodopiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[3-chloro-5-[6-[3-(4-iodopiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide (CID 149366686) is (E)-N-[3-chloro-5-[6-[3-(4-iodopiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[3-chloro-5-[6-[3-(4-iodopiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[3-chloro-5-[6-[3-(4-iodopiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1cc(Cl)cc(-c2nc(Nc3cccc(N4CCN(I)CC4)c3)nc3[nH]ncc23)c1.

What is the InChIKey of (E)-N-[3-chloro-5-[6-[3-(4-iodopiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide?

The InChIKey is YIZLIXFSJIDUSK-QPJJXVBHSA-N. The full InChI is InChI=1S/C27H29ClIN9O/c1-36(2)8-4-7-24(39)31-21-14-18(13-19(28)15-21)25-23-17-30-35-26(23)34-27(33-25)32-20-5-3-6-22(16-20)37-9-11-38(29)12-10-37/h3-7,13-17H,8-12H2,1-2H3,(H,31,39)(H2,30,32,33,34,35)/b7-4+.

What are the key properties of (E)-N-[3-chloro-5-[6-[3-(4-iodopiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide?

(E)-N-[3-chloro-5-[6-[3-(4-iodopiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 657.95 g/mol, XLogP of 4.95, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-chloro-5-[6-[3-(4-iodopiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 149366686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).