2-[(Z)-hex-2-enyl]-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-(6-oxo-1H-pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-3-one

C26H29N7O2 — CID 155131973

About 2-[(Z)-hex-2-enyl]-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-(6-oxo-1H-pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-3-one

2-[(Z)-hex-2-enyl]-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-(6-oxo-1H-pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 155131973) has the molecular formula C26H29N7O2 and a molecular weight of 471.57 g/mol. Its IUPAC name is 2-[(Z)-hex-2-enyl]-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-(6-oxo-1H-pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 2-[(Z)-hex-2-enyl]-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-(6-oxo-1H-pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 155131973
• Molecular Formula: C26H29N7O2
• Molecular Weight: 471.57 g/mol
• Exact Mass: 471.24
• IUPAC Name: 2-[(Z)-hex-2-enyl]-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-(6-oxo-1H-pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CCC/C=C\Cn1c(=O)c2cnc(Nc3ccc4c(c3)CN(C)CC4)nc2n1-c1cccc(=O)[nH]1
• InChI: InChI=1S/C26H29N7O2/c1-3-4-5-6-13-32-25(35)21-16-27-26(30-24(21)33(32)22-8-7-9-23(34)29-22)28-20-11-10-18-12-14-31(2)17-19(18)15-20/h5-11,15-16H,3-4,12-14,17H2,1-2H3,(H,29,34)(H,27,28,30)/b6-5-
• InChIKey: BBAALLXYFNMCMY-WAYWQWQTSA-N
• XLogP: 3.36
• TPSA: 100.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.57
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-(6-oxo-1H-pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 2-[(Z)-hex-2-enyl]-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-(6-oxo-1H-pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-3-one (CID 155131973) is 2-[(Z)-hex-2-enyl]-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-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-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-(6-oxo-1H-pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 2-[(Z)-hex-2-enyl]-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-(6-oxo-1H-pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-3-one is CCC/C=C\Cn1c(=O)c2cnc(Nc3ccc4c(c3)CN(C)CC4)nc2n1-c1cccc(=O)[nH]1.

What is the InChIKey of 2-[(Z)-hex-2-enyl]-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-(6-oxo-1H-pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is BBAALLXYFNMCMY-WAYWQWQTSA-N. The full InChI is InChI=1S/C26H29N7O2/c1-3-4-5-6-13-32-25(35)21-16-27-26(30-24(21)33(32)22-8-7-9-23(34)29-22)28-20-11-10-18-12-14-31(2)17-19(18)15-20/h5-11,15-16H,3-4,12-14,17H2,1-2H3,(H,29,34)(H,27,28,30)/b6-5-.

What are the key properties of 2-[(Z)-hex-2-enyl]-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-(6-oxo-1H-pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-3-one?

2-[(Z)-hex-2-enyl]-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-(6-oxo-1H-pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 471.57 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-hex-2-enyl]-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-(6-oxo-1H-pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 155131973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).