1-[6-[[ethyl(propan-2-yl)amino]methyl]-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

C28H34N8O — CID 138536954

About 1-[6-[[ethyl(propan-2-yl)amino]methyl]-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

1-[6-[[ethyl(propan-2-yl)amino]methyl]-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138536954) has the molecular formula C28H34N8O and a molecular weight of 498.64 g/mol. Its IUPAC name is 1-[6-[[ethyl(propan-2-yl)amino]methyl]-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[6-[[ethyl(propan-2-yl)amino]methyl]-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 138536954
• Molecular Formula: C28H34N8O
• Molecular Weight: 498.64 g/mol
• Exact Mass: 498.29
• IUPAC Name: 1-[6-[[ethyl(propan-2-yl)amino]methyl]-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1cccc(CN(CC)C(C)C)n1
• InChI: InChI=1S/C28H34N8O/c1-5-14-35-27(37)24-17-30-28(32-22-11-10-20-12-13-29-16-21(20)15-22)33-26(24)36(35)25-9-7-8-23(31-25)18-34(6-2)19(3)4/h5,7-11,15,17,19,29H,1,6,12-14,16,18H2,2-4H3,(H,30,32,33)
• InChIKey: IVWQIJMGMUGYCN-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 92.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.64
LogP ≤ 5	3.78
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 1-[6-[[ethyl(propan-2-yl)amino]methyl]-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[6-[[ethyl(propan-2-yl)amino]methyl]-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (CID 138536954) is 1-[6-[[ethyl(propan-2-yl)amino]methyl]-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-[6-[[ethyl(propan-2-yl)amino]methyl]-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-[6-[[ethyl(propan-2-yl)amino]methyl]-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1cccc(CN(CC)C(C)C)n1.

What is the InChIKey of 1-[6-[[ethyl(propan-2-yl)amino]methyl]-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is IVWQIJMGMUGYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O/c1-5-14-35-27(37)24-17-30-28(32-22-11-10-20-12-13-29-16-21(20)15-22)33-26(24)36(35)25-9-7-8-23(31-25)18-34(6-2)19(3)4/h5,7-11,15,17,19,29H,1,6,12-14,16,18H2,2-4H3,(H,30,32,33).

What are the key properties of 1-[6-[[ethyl(propan-2-yl)amino]methyl]-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

1-[6-[[ethyl(propan-2-yl)amino]methyl]-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 498.64 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[ethyl(propan-2-yl)amino]methyl]-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138536954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).