[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(2-ethenylcyclopropyl)methanone

C28H28N6O2 — CID 174716641

About [4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(2-ethenylcyclopropyl)methanone

[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(2-ethenylcyclopropyl)methanone (PubChem CID 174716641) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is [4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(2-ethenylcyclopropyl)methanone.

Molecular Properties

• Compound Name: [4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(2-ethenylcyclopropyl)methanone
• PubChem CID: 174716641
• Molecular Formula: C28H28N6O2
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.23
• IUPAC Name: [4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(2-ethenylcyclopropyl)methanone
• SMILES: C=CC1CC1C(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C28H28N6O2/c1-2-18-16-23(18)28(35)33-14-12-20(13-15-33)34-27-24(26(29)30-17-31-27)25(32-34)19-8-10-22(11-9-19)36-21-6-4-3-5-7-21/h2-11,17-18,20,23H,1,12-16H2,(H2,29,30,31)
• InChIKey: MQISIUFGVUUCBI-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 99.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(2-ethenylcyclopropyl)methanone (CID 174716641) is [4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(2-ethenylcyclopropyl)methanone.

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

The canonical SMILES for [4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(2-ethenylcyclopropyl)methanone is C=CC1CC1C(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.

What is the InChIKey of [4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(2-ethenylcyclopropyl)methanone?

The InChIKey is MQISIUFGVUUCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2/c1-2-18-16-23(18)28(35)33-14-12-20(13-15-33)34-27-24(26(29)30-17-31-27)25(32-34)19-8-10-22(11-9-19)36-21-6-4-3-5-7-21/h2-11,17-18,20,23H,1,12-16H2,(H2,29,30,31).

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

[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(2-ethenylcyclopropyl)methanone has a molecular weight of 480.57 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(2-ethenylcyclopropyl)methanone is sourced from PubChem (CID 174716641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).