2-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol

C27H22N6O4 — CID 123679144

About 2-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol

2-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol (PubChem CID 123679144) has the molecular formula C27H22N6O4 and a molecular weight of 494.51 g/mol. Its IUPAC name is 2-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol.

Molecular Properties

• Compound Name: 2-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol
• PubChem CID: 123679144
• Molecular Formula: C27H22N6O4
• Molecular Weight: 494.51 g/mol
• Exact Mass: 494.17
• IUPAC Name: 2-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2CCn1c(O)c2c(c1O)C1C=CC2O1
• InChI: InChI=1S/C27H22N6O4/c28-24-22-23(15-6-8-17(9-7-15)36-16-4-2-1-3-5-16)31-33(25(22)30-14-29-24)13-12-32-26(34)20-18-10-11-19(37-18)21(20)27(32)35/h1-11,14,18-19,34-35H,12-13H2,(H2,28,29,30)
• InChIKey: PRKWYLZVTDMPSM-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 133.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.51
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol?

The IUPAC name of 2-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol (CID 123679144) is 2-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol.

What is the SMILES notation for 2-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol?

The canonical SMILES for 2-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2CCn1c(O)c2c(c1O)C1C=CC2O1.

What is the InChIKey of 2-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol?

The InChIKey is PRKWYLZVTDMPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O4/c28-24-22-23(15-6-8-17(9-7-15)36-16-4-2-1-3-5-16)31-33(25(22)30-14-29-24)13-12-32-26(34)20-18-10-11-19(37-18)21(20)27(32)35/h1-11,14,18-19,34-35H,12-13H2,(H2,28,29,30).

What are the key properties of 2-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol?

2-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol has a molecular weight of 494.51 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol is sourced from PubChem (CID 123679144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).