1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(bromomethyl)prop-2-en-1-one

C26H25BrN6O2 — CID 174236845

About 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(bromomethyl)prop-2-en-1-one

1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(bromomethyl)prop-2-en-1-one (PubChem CID 174236845) has the molecular formula C26H25BrN6O2 and a molecular weight of 533.43 g/mol. Its IUPAC name is 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(bromomethyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(bromomethyl)prop-2-en-1-one
• PubChem CID: 174236845
• Molecular Formula: C26H25BrN6O2
• Molecular Weight: 533.43 g/mol
• Exact Mass: 532.12
• IUPAC Name: 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(bromomethyl)prop-2-en-1-one
• SMILES: C=C(CBr)C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C26H25BrN6O2/c1-17(14-27)26(34)32-13-5-6-19(15-32)33-25-22(24(28)29-16-30-25)23(31-33)18-9-11-21(12-10-18)35-20-7-3-2-4-8-20/h2-4,7-12,16,19H,1,5-6,13-15H2,(H2,28,29,30)
• InChIKey: IOVCLOYJRNRJAW-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 99.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.43
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(bromomethyl)prop-2-en-1-one?

The IUPAC name of 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(bromomethyl)prop-2-en-1-one (CID 174236845) is 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(bromomethyl)prop-2-en-1-one.

What is the SMILES notation for 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(bromomethyl)prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(bromomethyl)prop-2-en-1-one is C=C(CBr)C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(bromomethyl)prop-2-en-1-one?

The InChIKey is IOVCLOYJRNRJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN6O2/c1-17(14-27)26(34)32-13-5-6-19(15-32)33-25-22(24(28)29-16-30-25)23(31-33)18-9-11-21(12-10-18)35-20-7-3-2-4-8-20/h2-4,7-12,16,19H,1,5-6,13-15H2,(H2,28,29,30).

What are the key properties of 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(bromomethyl)prop-2-en-1-one?

1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(bromomethyl)prop-2-en-1-one has a molecular weight of 533.43 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(bromomethyl)prop-2-en-1-one is sourced from PubChem (CID 174236845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).