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

C32H37N7O2 — CID 134502659

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]non-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]non-2-en-1-one (PubChem CID 134502659) has the molecular formula C32H37N7O2 and a molecular weight of 551.70 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]non-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]non-2-en-1-one
• PubChem CID: 134502659
• Molecular Formula: C32H37N7O2
• Molecular Weight: 551.70 g/mol
• Exact Mass: 551.30
• 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]non-2-en-1-one
• SMILES: CCCCCC/C=C/C(=O)N1CCC2(CC(n3nc(-c4ccc(Oc5ccccc5)cn4)c4c(N)ncnc43)C2)C1
• InChI: InChI=1S/C32H37N7O2/c1-2-3-4-5-6-10-13-27(40)38-17-16-32(21-38)18-23(19-32)39-31-28(30(33)35-22-36-31)29(37-39)26-15-14-25(20-34-26)41-24-11-8-7-9-12-24/h7-15,20,22-23H,2-6,16-19,21H2,1H3,(H2,33,35,36)/b13-10+
• InChIKey: NDUNAFYUNFJCDB-JLHYYAGUSA-N
• XLogP: 6.34
• TPSA: 112.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.70
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]non-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]non-2-en-1-one (CID 134502659) 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]non-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]non-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]non-2-en-1-one is CCCCCC/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]non-2-en-1-one?

The InChIKey is NDUNAFYUNFJCDB-JLHYYAGUSA-N. The full InChI is InChI=1S/C32H37N7O2/c1-2-3-4-5-6-10-13-27(40)38-17-16-32(21-38)18-23(19-32)39-31-28(30(33)35-22-36-31)29(37-39)26-15-14-25(20-34-26)41-24-11-8-7-9-12-24/h7-15,20,22-23H,2-6,16-19,21H2,1H3,(H2,33,35,36)/b13-10+.

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]non-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]non-2-en-1-one has a molecular weight of 551.70 g/mol, XLogP of 6.34, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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]non-2-en-1-one is sourced from PubChem (CID 134502659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).