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

C31H36N8O2 — CID 177283758

About 1-(7-hydroxyspiro[5,7-dihydrocyclopenta[b]pyridine-6,1'-cyclopentane]-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'-cyclopentane]-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 177283758) has the molecular formula C31H36N8O2 and a molecular weight of 552.68 g/mol. Its IUPAC name is 1-(7-hydroxyspiro[5,7-dihydrocyclopenta[b]pyridine-6,1'-cyclopentane]-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'-cyclopentane]-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 177283758
• Molecular Formula: C31H36N8O2
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.30
• IUPAC Name: 1-(7-hydroxyspiro[5,7-dihydrocyclopenta[b]pyridine-6,1'-cyclopentane]-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(CCCC1)C2
• InChI: InChI=1S/C31H36N8O2/c1-3-14-38-29(41)24-20-32-30(33-22-7-9-23(10-8-22)37-17-15-36(2)16-18-37)35-28(24)39(38)25-11-6-21-19-31(12-4-5-13-31)27(40)26(21)34-25/h3,6-11,20,27,40H,1,4-5,12-19H2,2H3,(H,32,33,35)
• InChIKey: ACEHHOAKDFBUHN-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	3.81
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'-cyclopentane]-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'-cyclopentane]-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 177283758) is 1-(7-hydroxyspiro[5,7-dihydrocyclopenta[b]pyridine-6,1'-cyclopentane]-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'-cyclopentane]-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'-cyclopentane]-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(CCCC1)C2.

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

The InChIKey is ACEHHOAKDFBUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O2/c1-3-14-38-29(41)24-20-32-30(33-22-7-9-23(10-8-22)37-17-15-36(2)16-18-37)35-28(24)39(38)25-11-6-21-19-31(12-4-5-13-31)27(40)26(21)34-25/h3,6-11,20,27,40H,1,4-5,12-19H2,2H3,(H,32,33,35).

What are the key properties of 1-(7-hydroxyspiro[5,7-dihydrocyclopenta[b]pyridine-6,1'-cyclopentane]-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'-cyclopentane]-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 552.68 g/mol, XLogP of 3.81, 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'-cyclopentane]-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 177283758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).