(E)-1-[4-chloro-3-[6-[4-fluoro-3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one

C29H32ClFN8O — CID 159099607

About (E)-1-[4-chloro-3-[6-[4-fluoro-3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one

(E)-1-[4-chloro-3-[6-[4-fluoro-3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one (PubChem CID 159099607) has the molecular formula C29H32ClFN8O and a molecular weight of 563.08 g/mol. Its IUPAC name is (E)-1-[4-chloro-3-[6-[4-fluoro-3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one.

Molecular Properties

• Compound Name: (E)-1-[4-chloro-3-[6-[4-fluoro-3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one
• PubChem CID: 159099607
• Molecular Formula: C29H32ClFN8O
• Molecular Weight: 563.08 g/mol
• Exact Mass: 562.24
• IUPAC Name: (E)-1-[4-chloro-3-[6-[4-fluoro-3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one
• SMILES: CN(C)C/C=C/C(=O)Cc1ccc(Cl)c(-c2nc(Nc3ccc(F)c(N4CCN(C)CC4)c3)nc3[nH]ncc23)c1
• InChI: InChI=1S/C29H32ClFN8O/c1-37(2)10-4-5-21(40)15-19-6-8-24(30)22(16-19)27-23-18-32-36-28(23)35-29(34-27)33-20-7-9-25(31)26(17-20)39-13-11-38(3)12-14-39/h4-9,16-18H,10-15H2,1-3H3,(H2,32,33,34,35,36)/b5-4+
• InChIKey: QBLPQOTWQFYYKX-SNAWJCMRSA-N
• XLogP: 4.54
• TPSA: 93.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.08
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
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)-1-[4-chloro-3-[6-[4-fluoro-3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one?

The IUPAC name of (E)-1-[4-chloro-3-[6-[4-fluoro-3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one (CID 159099607) is (E)-1-[4-chloro-3-[6-[4-fluoro-3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one.

What is the SMILES notation for (E)-1-[4-chloro-3-[6-[4-fluoro-3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one?

The canonical SMILES for (E)-1-[4-chloro-3-[6-[4-fluoro-3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one is CN(C)C/C=C/C(=O)Cc1ccc(Cl)c(-c2nc(Nc3ccc(F)c(N4CCN(C)CC4)c3)nc3[nH]ncc23)c1.

What is the InChIKey of (E)-1-[4-chloro-3-[6-[4-fluoro-3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one?

The InChIKey is QBLPQOTWQFYYKX-SNAWJCMRSA-N. The full InChI is InChI=1S/C29H32ClFN8O/c1-37(2)10-4-5-21(40)15-19-6-8-24(30)22(16-19)27-23-18-32-36-28(23)35-29(34-27)33-20-7-9-25(31)26(17-20)39-13-11-38(3)12-14-39/h4-9,16-18H,10-15H2,1-3H3,(H2,32,33,34,35,36)/b5-4+.

What are the key properties of (E)-1-[4-chloro-3-[6-[4-fluoro-3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one?

(E)-1-[4-chloro-3-[6-[4-fluoro-3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one has a molecular weight of 563.08 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-chloro-3-[6-[4-fluoro-3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one is sourced from PubChem (CID 159099607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).