6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-(6-methyl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C24H25N7O — CID 171348302

About 6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-(6-methyl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-(6-methyl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 171348302) has the molecular formula C24H25N7O and a molecular weight of 427.51 g/mol. Its IUPAC name is 6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-(6-methyl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-(6-methyl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 171348302
• Molecular Formula: C24H25N7O
• Molecular Weight: 427.51 g/mol
• Exact Mass: 427.21
• IUPAC Name: 6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-(6-methyl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(C)CC4)nc2n1-c1cccc(C)n1
• InChI: InChI=1S/C24H25N7O/c1-4-11-30-23(32)20-14-25-24(28-22(20)31(30)21-7-5-6-16(2)26-21)27-19-9-8-17-10-12-29(3)15-18(17)13-19/h4-9,13-14H,1,10-12,15H2,2-3H3,(H,25,27,28)
• InChIKey: DWMIWRHTHVFLTQ-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 80.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.51
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
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 6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-(6-methyl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-(6-methyl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 171348302) is 6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-(6-methyl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-(6-methyl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-(6-methyl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(C)CC4)nc2n1-c1cccc(C)n1.

What is the InChIKey of 6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-(6-methyl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is DWMIWRHTHVFLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O/c1-4-11-30-23(32)20-14-25-24(28-22(20)31(30)21-7-5-6-16(2)26-21)27-19-9-8-17-10-12-29(3)15-18(17)13-19/h4-9,13-14H,1,10-12,15H2,2-3H3,(H,25,27,28).

What are the key properties of 6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-(6-methyl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-(6-methyl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 427.51 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-(6-methyl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 171348302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).