(E)-1-[2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octan-6-yl]-4-(dimethylamino)but-2-en-1-one

C29H32N8O2 — CID 90439933

About (E)-1-[2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octan-6-yl]-4-(dimethylamino)but-2-en-1-one

(E)-1-[2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octan-6-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 90439933) has the molecular formula C29H32N8O2 and a molecular weight of 524.63 g/mol. Its IUPAC name is (E)-1-[2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octan-6-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octan-6-yl]-4-(dimethylamino)but-2-en-1-one
• PubChem CID: 90439933
• Molecular Formula: C29H32N8O2
• Molecular Weight: 524.63 g/mol
• Exact Mass: 524.26
• IUPAC Name: (E)-1-[2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octan-6-yl]-4-(dimethylamino)but-2-en-1-one
• SMILES: CN(C)C/C=C/C(=O)N1CCC2(CC(n3nc(-c4ccc(Oc5ccccc5)cn4)c4c(N)ncnc43)C2)C1
• InChI: InChI=1S/C29H32N8O2/c1-35(2)13-6-9-24(38)36-14-12-29(18-36)15-20(16-29)37-28-25(27(30)32-19-33-28)26(34-37)23-11-10-22(17-31-23)39-21-7-4-3-5-8-21/h3-11,17,19-20H,12-16,18H2,1-2H3,(H2,30,32,33)/b9-6+
• InChIKey: SQMNUKCHENOODL-RMKNXTFCSA-N
• XLogP: 3.93
• TPSA: 115.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.63
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octan-6-yl]-4-(dimethylamino)but-2-en-1-one?

The IUPAC name of (E)-1-[2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octan-6-yl]-4-(dimethylamino)but-2-en-1-one (CID 90439933) is (E)-1-[2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octan-6-yl]-4-(dimethylamino)but-2-en-1-one.

What is the SMILES notation for (E)-1-[2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octan-6-yl]-4-(dimethylamino)but-2-en-1-one?

The canonical SMILES for (E)-1-[2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octan-6-yl]-4-(dimethylamino)but-2-en-1-one is CN(C)C/C=C/C(=O)N1CCC2(CC(n3nc(-c4ccc(Oc5ccccc5)cn4)c4c(N)ncnc43)C2)C1.

What is the InChIKey of (E)-1-[2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octan-6-yl]-4-(dimethylamino)but-2-en-1-one?

The InChIKey is SQMNUKCHENOODL-RMKNXTFCSA-N. The full InChI is InChI=1S/C29H32N8O2/c1-35(2)13-6-9-24(38)36-14-12-29(18-36)15-20(16-29)37-28-25(27(30)32-19-33-28)26(34-37)23-11-10-22(17-31-23)39-21-7-4-3-5-8-21/h3-11,17,19-20H,12-16,18H2,1-2H3,(H2,30,32,33)/b9-6+.

What are the key properties of (E)-1-[2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octan-6-yl]-4-(dimethylamino)but-2-en-1-one?

(E)-1-[2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octan-6-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 524.63 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octan-6-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 90439933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).