1-(7-hydroxyspiro[5,7-dihydrocyclopenta[b]pyridine-6,1'-cyclobutane]-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C30H34N8O2 — CID 177284092

About 1-(7-hydroxyspiro[5,7-dihydrocyclopenta[b]pyridine-6,1'-cyclobutane]-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-(7-hydroxyspiro[5,7-dihydrocyclopenta[b]pyridine-6,1'-cyclobutane]-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 177284092) has the molecular formula C30H34N8O2 and a molecular weight of 538.66 g/mol. Its IUPAC name is 1-(7-hydroxyspiro[5,7-dihydrocyclopenta[b]pyridine-6,1'-cyclobutane]-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-(7-hydroxyspiro[5,7-dihydrocyclopenta[b]pyridine-6,1'-cyclobutane]-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 177284092
• Molecular Formula: C30H34N8O2
• Molecular Weight: 538.66 g/mol
• Exact Mass: 538.28
• IUPAC Name: 1-(7-hydroxyspiro[5,7-dihydrocyclopenta[b]pyridine-6,1'-cyclobutane]-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)C(O)C1(CCC1)C2
• InChI: InChI=1S/C30H34N8O2/c1-3-13-37-28(40)23-19-31-29(32-21-6-8-22(9-7-21)36-16-14-35(2)15-17-36)34-27(23)38(37)24-10-5-20-18-30(11-4-12-30)26(39)25(20)33-24/h3,5-10,19,26,39H,1,4,11-18H2,2H3,(H,31,32,34)
• InChIKey: RZPCDZNAIDPROF-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.66
LogP ≤ 5	3.42
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-hydroxyspiro[5,7-dihydrocyclopenta[b]pyridine-6,1'-cyclobutane]-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-(7-hydroxyspiro[5,7-dihydrocyclopenta[b]pyridine-6,1'-cyclobutane]-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 177284092) is 1-(7-hydroxyspiro[5,7-dihydrocyclopenta[b]pyridine-6,1'-cyclobutane]-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-(7-hydroxyspiro[5,7-dihydrocyclopenta[b]pyridine-6,1'-cyclobutane]-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-(7-hydroxyspiro[5,7-dihydrocyclopenta[b]pyridine-6,1'-cyclobutane]-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)C(O)C1(CCC1)C2.

What is the InChIKey of 1-(7-hydroxyspiro[5,7-dihydrocyclopenta[b]pyridine-6,1'-cyclobutane]-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is RZPCDZNAIDPROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O2/c1-3-13-37-28(40)23-19-31-29(32-21-6-8-22(9-7-21)36-16-14-35(2)15-17-36)34-27(23)38(37)24-10-5-20-18-30(11-4-12-30)26(39)25(20)33-24/h3,5-10,19,26,39H,1,4,11-18H2,2H3,(H,31,32,34).

What are the key properties of 1-(7-hydroxyspiro[5,7-dihydrocyclopenta[b]pyridine-6,1'-cyclobutane]-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

1-(7-hydroxyspiro[5,7-dihydrocyclopenta[b]pyridine-6,1'-cyclobutane]-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 538.66 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(7-hydroxyspiro[5,7-dihydrocyclopenta[b]pyridine-6,1'-cyclobutane]-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 177284092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).