1-(6-tert-butyl-2-pyridinyl)-2-prop-2-enyl-6-[[2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one

C32H40N8O — CID 160576005

About 1-(6-tert-butyl-2-pyridinyl)-2-prop-2-enyl-6-[[2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one

1-(6-tert-butyl-2-pyridinyl)-2-prop-2-enyl-6-[[2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 160576005) has the molecular formula C32H40N8O and a molecular weight of 552.73 g/mol. Its IUPAC name is 1-(6-tert-butyl-2-pyridinyl)-2-prop-2-enyl-6-[[2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-(6-tert-butyl-2-pyridinyl)-2-prop-2-enyl-6-[[2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 160576005
• Molecular Formula: C32H40N8O
• Molecular Weight: 552.73 g/mol
• Exact Mass: 552.33
• IUPAC Name: 1-(6-tert-butyl-2-pyridinyl)-2-prop-2-enyl-6-[[2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(CCN3CCCC3)CC4)nc2n1-c1cccc(C(C)(C)C)n1
• InChI: InChI=1S/C32H40N8O/c1-5-14-39-30(41)26-21-33-31(36-29(26)40(39)28-10-8-9-27(35-28)32(2,3)4)34-25-12-11-23-13-17-38(22-24(23)20-25)19-18-37-15-6-7-16-37/h5,8-12,20-21H,1,6-7,13-19,22H2,2-4H3,(H,33,34,36)
• InChIKey: VTOQAJWQCLXLES-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 84.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.73
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
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 1-(6-tert-butyl-2-pyridinyl)-2-prop-2-enyl-6-[[2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-(6-tert-butyl-2-pyridinyl)-2-prop-2-enyl-6-[[2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one (CID 160576005) is 1-(6-tert-butyl-2-pyridinyl)-2-prop-2-enyl-6-[[2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-(6-tert-butyl-2-pyridinyl)-2-prop-2-enyl-6-[[2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-(6-tert-butyl-2-pyridinyl)-2-prop-2-enyl-6-[[2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(CCN3CCCC3)CC4)nc2n1-c1cccc(C(C)(C)C)n1.

What is the InChIKey of 1-(6-tert-butyl-2-pyridinyl)-2-prop-2-enyl-6-[[2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is VTOQAJWQCLXLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O/c1-5-14-39-30(41)26-21-33-31(36-29(26)40(39)28-10-8-9-27(35-28)32(2,3)4)34-25-12-11-23-13-17-38(22-24(23)20-25)19-18-37-15-6-7-16-37/h5,8-12,20-21H,1,6-7,13-19,22H2,2-4H3,(H,33,34,36).

What are the key properties of 1-(6-tert-butyl-2-pyridinyl)-2-prop-2-enyl-6-[[2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one?

1-(6-tert-butyl-2-pyridinyl)-2-prop-2-enyl-6-[[2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 552.73 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-tert-butyl-2-pyridinyl)-2-prop-2-enyl-6-[[2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 160576005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).