2-[(Z)-hex-2-enyl]-6-[3-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1H-pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-3-one

C27H32N8O2 — CID 155132003

About 2-[(Z)-hex-2-enyl]-6-[3-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1H-pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-3-one

2-[(Z)-hex-2-enyl]-6-[3-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1H-pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 155132003) has the molecular formula C27H32N8O2 and a molecular weight of 500.61 g/mol. Its IUPAC name is 2-[(Z)-hex-2-enyl]-6-[3-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1H-pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 2-[(Z)-hex-2-enyl]-6-[3-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1H-pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 155132003
• Molecular Formula: C27H32N8O2
• Molecular Weight: 500.61 g/mol
• Exact Mass: 500.26
• IUPAC Name: 2-[(Z)-hex-2-enyl]-6-[3-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1H-pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CCC/C=C\Cn1c(=O)c2cnc(Nc3cccc(N4CCN(C)CC4)c3)nc2n1-c1cccc(=O)[nH]1
• InChI: InChI=1S/C27H32N8O2/c1-3-4-5-6-13-34-26(37)22-19-28-27(31-25(22)35(34)23-11-8-12-24(36)30-23)29-20-9-7-10-21(18-20)33-16-14-32(2)15-17-33/h5-12,18-19H,3-4,13-17H2,1-2H3,(H,30,36)(H,28,29,31)/b6-5-
• InChIKey: REMUIEYQKSEBBI-WAYWQWQTSA-N
• XLogP: 3.12
• TPSA: 104.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.61
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-hex-2-enyl]-6-[3-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1H-pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 2-[(Z)-hex-2-enyl]-6-[3-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1H-pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-3-one (CID 155132003) is 2-[(Z)-hex-2-enyl]-6-[3-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1H-pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 2-[(Z)-hex-2-enyl]-6-[3-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1H-pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 2-[(Z)-hex-2-enyl]-6-[3-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1H-pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-3-one is CCC/C=C\Cn1c(=O)c2cnc(Nc3cccc(N4CCN(C)CC4)c3)nc2n1-c1cccc(=O)[nH]1.

What is the InChIKey of 2-[(Z)-hex-2-enyl]-6-[3-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1H-pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is REMUIEYQKSEBBI-WAYWQWQTSA-N. The full InChI is InChI=1S/C27H32N8O2/c1-3-4-5-6-13-34-26(37)22-19-28-27(31-25(22)35(34)23-11-8-12-24(36)30-23)29-20-9-7-10-21(18-20)33-16-14-32(2)15-17-33/h5-12,18-19H,3-4,13-17H2,1-2H3,(H,30,36)(H,28,29,31)/b6-5-.

What are the key properties of 2-[(Z)-hex-2-enyl]-6-[3-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1H-pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-3-one?

2-[(Z)-hex-2-enyl]-6-[3-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1H-pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 500.61 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-hex-2-enyl]-6-[3-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1H-pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 155132003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).