N-[3-[6-[4-hydroxy-3-(4-iodopiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide

C24H23IN8O2 — CID 154987232

About N-[3-[6-[4-hydroxy-3-(4-iodopiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide

N-[3-[6-[4-hydroxy-3-(4-iodopiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 154987232) has the molecular formula C24H23IN8O2 and a molecular weight of 582.41 g/mol. Its IUPAC name is N-[3-[6-[4-hydroxy-3-(4-iodopiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[6-[4-hydroxy-3-(4-iodopiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide
• PubChem CID: 154987232
• Molecular Formula: C24H23IN8O2
• Molecular Weight: 582.41 g/mol
• Exact Mass: 582.10
• IUPAC Name: N-[3-[6-[4-hydroxy-3-(4-iodopiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-c2nc(Nc3ccc(O)c(N4CCN(I)CC4)c3)nc3[nH]ncc23)c1
• InChI: InChI=1S/C24H23IN8O2/c1-2-21(35)27-16-5-3-4-15(12-16)22-18-14-26-31-23(18)30-24(29-22)28-17-6-7-20(34)19(13-17)32-8-10-33(25)11-9-32/h2-7,12-14,34H,1,8-11H2,(H,27,35)(H2,26,28,29,30,31)
• InChIKey: BVCDJMJLVGOKQF-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 122.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.41
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'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 N-[3-[6-[4-hydroxy-3-(4-iodopiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[6-[4-hydroxy-3-(4-iodopiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide (CID 154987232) is N-[3-[6-[4-hydroxy-3-(4-iodopiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[3-[6-[4-hydroxy-3-(4-iodopiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2nc(Nc3ccc(O)c(N4CCN(I)CC4)c3)nc3[nH]ncc23)c1.

What is the InChIKey of N-[3-[6-[4-hydroxy-3-(4-iodopiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide?

The InChIKey is BVCDJMJLVGOKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23IN8O2/c1-2-21(35)27-16-5-3-4-15(12-16)22-18-14-26-31-23(18)30-24(29-22)28-17-6-7-20(34)19(13-17)32-8-10-33(25)11-9-32/h2-7,12-14,34H,1,8-11H2,(H,27,35)(H2,26,28,29,30,31).

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

N-[3-[6-[4-hydroxy-3-(4-iodopiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 582.41 g/mol, XLogP of 4.07, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-[4-hydroxy-3-(4-iodopiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 154987232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).