5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-prop-2-enoyl-1,3-dihydrocyclopenta[c]pyrrole-4,6-dione

C27H20N6O4 — CID 118356802

About 5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-prop-2-enoyl-1,3-dihydrocyclopenta[c]pyrrole-4,6-dione

5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-prop-2-enoyl-1,3-dihydrocyclopenta[c]pyrrole-4,6-dione (PubChem CID 118356802) has the molecular formula C27H20N6O4 and a molecular weight of 492.50 g/mol. Its IUPAC name is 5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-prop-2-enoyl-1,3-dihydrocyclopenta[c]pyrrole-4,6-dione.

Molecular Properties

• Compound Name: 5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-prop-2-enoyl-1,3-dihydrocyclopenta[c]pyrrole-4,6-dione
• PubChem CID: 118356802
• Molecular Formula: C27H20N6O4
• Molecular Weight: 492.50 g/mol
• Exact Mass: 492.15
• IUPAC Name: 5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-prop-2-enoyl-1,3-dihydrocyclopenta[c]pyrrole-4,6-dione
• SMILES: C=CC(=O)N1CC2=C(C1)C(=O)C(n1nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc31)C2=O
• InChI: InChI=1S/C27H20N6O4/c1-2-20(34)32-12-18-19(13-32)25(36)23(24(18)35)33-27-21(26(28)29-14-30-27)22(31-33)15-8-10-17(11-9-15)37-16-6-4-3-5-7-16/h2-11,14,23H,1,12-13H2,(H2,28,29,30)
• InChIKey: JZVXGLQBOGNOLR-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 133.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.50
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-prop-2-enoyl-1,3-dihydrocyclopenta[c]pyrrole-4,6-dione?

The IUPAC name of 5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-prop-2-enoyl-1,3-dihydrocyclopenta[c]pyrrole-4,6-dione (CID 118356802) is 5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-prop-2-enoyl-1,3-dihydrocyclopenta[c]pyrrole-4,6-dione.

What is the SMILES notation for 5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-prop-2-enoyl-1,3-dihydrocyclopenta[c]pyrrole-4,6-dione?

The canonical SMILES for 5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-prop-2-enoyl-1,3-dihydrocyclopenta[c]pyrrole-4,6-dione is C=CC(=O)N1CC2=C(C1)C(=O)C(n1nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc31)C2=O.

What is the InChIKey of 5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-prop-2-enoyl-1,3-dihydrocyclopenta[c]pyrrole-4,6-dione?

The InChIKey is JZVXGLQBOGNOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N6O4/c1-2-20(34)32-12-18-19(13-32)25(36)23(24(18)35)33-27-21(26(28)29-14-30-27)22(31-33)15-8-10-17(11-9-15)37-16-6-4-3-5-7-16/h2-11,14,23H,1,12-13H2,(H2,28,29,30).

What are the key properties of 5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-prop-2-enoyl-1,3-dihydrocyclopenta[c]pyrrole-4,6-dione?

5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-prop-2-enoyl-1,3-dihydrocyclopenta[c]pyrrole-4,6-dione has a molecular weight of 492.50 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-prop-2-enoyl-1,3-dihydrocyclopenta[c]pyrrole-4,6-dione is sourced from PubChem (CID 118356802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).