1-(8-hydroxyspiro[6,8-dihydro-5H-quinoline-7,1'-cyclopropane]-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one

C30H36N8O2 — CID 177284096

About 1-(8-hydroxyspiro[6,8-dihydro-5H-quinoline-7,1'-cyclopropane]-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one

1-(8-hydroxyspiro[6,8-dihydro-5H-quinoline-7,1'-cyclopropane]-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 177284096) has the molecular formula C30H36N8O2 and a molecular weight of 540.67 g/mol. Its IUPAC name is 1-(8-hydroxyspiro[6,8-dihydro-5H-quinoline-7,1'-cyclopropane]-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-(8-hydroxyspiro[6,8-dihydro-5H-quinoline-7,1'-cyclopropane]-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 177284096
• Molecular Formula: C30H36N8O2
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.30
• IUPAC Name: 1-(8-hydroxyspiro[6,8-dihydro-5H-quinoline-7,1'-cyclopropane]-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CC(C)n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)C(O)C1(CC2)CC1
• InChI: InChI=1S/C30H36N8O2/c1-19(2)37-28(40)23-18-31-29(32-21-5-7-22(8-6-21)36-16-14-35(3)15-17-36)34-27(23)38(37)24-9-4-20-10-11-30(12-13-30)26(39)25(20)33-24/h4-9,18-19,26,39H,10-17H2,1-3H3,(H,31,32,34)
• InChIKey: IJJZJSCDDPRHOK-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.67
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'}

Frequently Asked Questions

What is the IUPAC name of 1-(8-hydroxyspiro[6,8-dihydro-5H-quinoline-7,1'-cyclopropane]-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-(8-hydroxyspiro[6,8-dihydro-5H-quinoline-7,1'-cyclopropane]-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (CID 177284096) is 1-(8-hydroxyspiro[6,8-dihydro-5H-quinoline-7,1'-cyclopropane]-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-(8-hydroxyspiro[6,8-dihydro-5H-quinoline-7,1'-cyclopropane]-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-(8-hydroxyspiro[6,8-dihydro-5H-quinoline-7,1'-cyclopropane]-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one is CC(C)n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)C(O)C1(CC2)CC1.

What is the InChIKey of 1-(8-hydroxyspiro[6,8-dihydro-5H-quinoline-7,1'-cyclopropane]-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is IJJZJSCDDPRHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O2/c1-19(2)37-28(40)23-18-31-29(32-21-5-7-22(8-6-21)36-16-14-35(3)15-17-36)34-27(23)38(37)24-9-4-20-10-11-30(12-13-30)26(39)25(20)33-24/h4-9,18-19,26,39H,10-17H2,1-3H3,(H,31,32,34).

What are the key properties of 1-(8-hydroxyspiro[6,8-dihydro-5H-quinoline-7,1'-cyclopropane]-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

1-(8-hydroxyspiro[6,8-dihydro-5H-quinoline-7,1'-cyclopropane]-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 540.67 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(8-hydroxyspiro[6,8-dihydro-5H-quinoline-7,1'-cyclopropane]-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 177284096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).