N-(1-cyclohex-2-en-1-ylpyrazolo[3,4-d]pyrimidin-6-yl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine

C22H26N6O — CID 165171658

About N-(1-cyclohex-2-en-1-ylpyrazolo[3,4-d]pyrimidin-6-yl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine

N-(1-cyclohex-2-en-1-ylpyrazolo[3,4-d]pyrimidin-6-yl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine (PubChem CID 165171658) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is N-(1-cyclohex-2-en-1-ylpyrazolo[3,4-d]pyrimidin-6-yl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine.

Molecular Properties

• Compound Name: N-(1-cyclohex-2-en-1-ylpyrazolo[3,4-d]pyrimidin-6-yl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine
• PubChem CID: 165171658
• Molecular Formula: C22H26N6O
• Molecular Weight: 390.49 g/mol
• Exact Mass: 390.22
• IUPAC Name: N-(1-cyclohex-2-en-1-ylpyrazolo[3,4-d]pyrimidin-6-yl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine
• SMILES: COc1cc2c(cc1Nc1ncc3cnn(C4C=CCCC4)c3n1)CN(C)CC2
• InChI: InChI=1S/C22H26N6O/c1-27-9-8-15-11-20(29-2)19(10-16(15)14-27)25-22-23-12-17-13-24-28(21(17)26-22)18-6-4-3-5-7-18/h4,6,10-13,18H,3,5,7-9,14H2,1-2H3,(H,23,25,26)
• InChIKey: PQLVGFCOCQVKPC-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 68.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.49
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohex-2-en-1-ylpyrazolo[3,4-d]pyrimidin-6-yl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine?

The IUPAC name of N-(1-cyclohex-2-en-1-ylpyrazolo[3,4-d]pyrimidin-6-yl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine (CID 165171658) is N-(1-cyclohex-2-en-1-ylpyrazolo[3,4-d]pyrimidin-6-yl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine.

What is the SMILES notation for N-(1-cyclohex-2-en-1-ylpyrazolo[3,4-d]pyrimidin-6-yl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine?

The canonical SMILES for N-(1-cyclohex-2-en-1-ylpyrazolo[3,4-d]pyrimidin-6-yl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine is COc1cc2c(cc1Nc1ncc3cnn(C4C=CCCC4)c3n1)CN(C)CC2.

What is the InChIKey of N-(1-cyclohex-2-en-1-ylpyrazolo[3,4-d]pyrimidin-6-yl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine?

The InChIKey is PQLVGFCOCQVKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O/c1-27-9-8-15-11-20(29-2)19(10-16(15)14-27)25-22-23-12-17-13-24-28(21(17)26-22)18-6-4-3-5-7-18/h4,6,10-13,18H,3,5,7-9,14H2,1-2H3,(H,23,25,26).

What are the key properties of N-(1-cyclohex-2-en-1-ylpyrazolo[3,4-d]pyrimidin-6-yl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine?

N-(1-cyclohex-2-en-1-ylpyrazolo[3,4-d]pyrimidin-6-yl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine has a molecular weight of 390.49 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyclohex-2-en-1-ylpyrazolo[3,4-d]pyrimidin-6-yl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine is sourced from PubChem (CID 165171658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).