1-(8-hydroxy-8-methyl-3,5,6,7-tetrahydro-2H-quinolin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one

C26H32N8O2 — CID 155204657

About 1-(8-hydroxy-8-methyl-3,5,6,7-tetrahydro-2H-quinolin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one

1-(8-hydroxy-8-methyl-3,5,6,7-tetrahydro-2H-quinolin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 155204657) has the molecular formula C26H32N8O2 and a molecular weight of 488.60 g/mol. Its IUPAC name is 1-(8-hydroxy-8-methyl-3,5,6,7-tetrahydro-2H-quinolin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-(8-hydroxy-8-methyl-3,5,6,7-tetrahydro-2H-quinolin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 155204657
• Molecular Formula: C26H32N8O2
• Molecular Weight: 488.60 g/mol
• Exact Mass: 488.26
• IUPAC Name: 1-(8-hydroxy-8-methyl-3,5,6,7-tetrahydro-2H-quinolin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CN1CCN(c2ccc(Nc3ncc4c(=O)[nH]n(C5CC=C6CCCC(C)(O)C6=N5)c4n3)cc2)CC1
• InChI: InChI=1S/C26H32N8O2/c1-26(36)11-3-4-17-5-10-21(29-22(17)26)34-23-20(24(35)31-34)16-27-25(30-23)28-18-6-8-19(9-7-18)33-14-12-32(2)13-15-33/h5-9,16,21,36H,3-4,10-15H2,1-2H3,(H,31,35)(H,27,28,30)
• InChIKey: BJBKGEIXJSNFKI-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 114.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.60
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-hydroxy-8-methyl-3,5,6,7-tetrahydro-2H-quinolin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-(8-hydroxy-8-methyl-3,5,6,7-tetrahydro-2H-quinolin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one (CID 155204657) is 1-(8-hydroxy-8-methyl-3,5,6,7-tetrahydro-2H-quinolin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-(8-hydroxy-8-methyl-3,5,6,7-tetrahydro-2H-quinolin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-(8-hydroxy-8-methyl-3,5,6,7-tetrahydro-2H-quinolin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one is CN1CCN(c2ccc(Nc3ncc4c(=O)[nH]n(C5CC=C6CCCC(C)(O)C6=N5)c4n3)cc2)CC1.

What is the InChIKey of 1-(8-hydroxy-8-methyl-3,5,6,7-tetrahydro-2H-quinolin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is BJBKGEIXJSNFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O2/c1-26(36)11-3-4-17-5-10-21(29-22(17)26)34-23-20(24(35)31-34)16-27-25(30-23)28-18-6-8-19(9-7-18)33-14-12-32(2)13-15-33/h5-9,16,21,36H,3-4,10-15H2,1-2H3,(H,31,35)(H,27,28,30).

What are the key properties of 1-(8-hydroxy-8-methyl-3,5,6,7-tetrahydro-2H-quinolin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one?

1-(8-hydroxy-8-methyl-3,5,6,7-tetrahydro-2H-quinolin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 488.60 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(8-hydroxy-8-methyl-3,5,6,7-tetrahydro-2H-quinolin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 155204657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).