1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

C26H28FN7O — CID 138537665

About 1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138537665) has the molecular formula C26H28FN7O and a molecular weight of 473.56 g/mol. Its IUPAC name is 1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 138537665
• Molecular Formula: C26H28FN7O
• Molecular Weight: 473.56 g/mol
• Exact Mass: 473.23
• IUPAC Name: 1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1cccc(C(C)(C)CF)n1
• InChI: InChI=1S/C26H28FN7O/c1-4-12-33-24(35)20-15-29-25(30-19-9-8-18-14-28-11-10-17(18)13-19)32-23(20)34(33)22-7-5-6-21(31-22)26(2,3)16-27/h4-9,13,15,28H,1,10-12,14,16H2,2-3H3,(H,29,30,32)
• InChIKey: VOFWXAXTZZXUIK-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 89.66 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	473.56
LogP ≤ 5	3.80
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 1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (CID 138537665) is 1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

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

The canonical SMILES for 1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1cccc(C(C)(C)CF)n1.

What is the InChIKey of 1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is VOFWXAXTZZXUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O/c1-4-12-33-24(35)20-15-29-25(30-19-9-8-18-14-28-11-10-17(18)13-19)32-23(20)34(33)22-7-5-6-21(31-22)26(2,3)16-27/h4-9,13,15,28H,1,10-12,14,16H2,2-3H3,(H,29,30,32).

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

1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 473.56 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138537665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).