1-(7-ethyl-7-hydroxyspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-6-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C32H36N8O2 — CID 177283863

About 1-(7-ethyl-7-hydroxyspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-6-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-(7-ethyl-7-hydroxyspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-6-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 177283863) has the molecular formula C32H36N8O2 and a molecular weight of 564.69 g/mol. Its IUPAC name is 1-(7-ethyl-7-hydroxyspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-6-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-(7-ethyl-7-hydroxyspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-6-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 177283863
• Molecular Formula: C32H36N8O2
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.30
• IUPAC Name: 1-(7-ethyl-7-hydroxyspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-6-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CC5CC(C4)N5C)cc3)nc2n1-c1ccc2c(n1)C(O)(CC)C1(CC1)C2
• InChI: InChI=1S/C32H36N8O2/c1-4-14-39-29(41)25-17-33-30(34-21-7-9-22(10-8-21)38-18-23-15-24(19-38)37(23)3)36-28(25)40(39)26-11-6-20-16-31(12-13-31)32(42,5-2)27(20)35-26/h4,6-11,17,23-24,42H,1,5,12-16,18-19H2,2-3H3,(H,33,34,36)
• InChIKey: IHFBGADLEXPLCE-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(7-ethyl-7-hydroxyspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-6-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-(7-ethyl-7-hydroxyspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-6-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 177283863) is 1-(7-ethyl-7-hydroxyspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-6-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-(7-ethyl-7-hydroxyspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-6-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-(7-ethyl-7-hydroxyspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-6-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CC5CC(C4)N5C)cc3)nc2n1-c1ccc2c(n1)C(O)(CC)C1(CC1)C2.

What is the InChIKey of 1-(7-ethyl-7-hydroxyspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-6-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is IHFBGADLEXPLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N8O2/c1-4-14-39-29(41)25-17-33-30(34-21-7-9-22(10-8-21)38-18-23-15-24(19-38)37(23)3)36-28(25)40(39)26-11-6-20-16-31(12-13-31)32(42,5-2)27(20)35-26/h4,6-11,17,23-24,42H,1,5,12-16,18-19H2,2-3H3,(H,33,34,36).

What are the key properties of 1-(7-ethyl-7-hydroxyspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-6-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

1-(7-ethyl-7-hydroxyspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-6-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 564.69 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(7-ethyl-7-hydroxyspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-6-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 177283863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).