1-(5-fluoro-2-pyridinyl)-6-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one

C22H21F2N7O — CID 138537127

About 1-(5-fluoro-2-pyridinyl)-6-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one

1-(5-fluoro-2-pyridinyl)-6-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138537127) has the molecular formula C22H21F2N7O and a molecular weight of 437.45 g/mol. Its IUPAC name is 1-(5-fluoro-2-pyridinyl)-6-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-(5-fluoro-2-pyridinyl)-6-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 138537127
• Molecular Formula: C22H21F2N7O
• Molecular Weight: 437.45 g/mol
• Exact Mass: 437.18
• IUPAC Name: 1-(5-fluoro-2-pyridinyl)-6-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CC(C)n1c(=O)c2cnc(Nc3cc(F)c4c(c3)CNCC4)nc2n1-c1ccc(F)cn1
• InChI: InChI=1S/C22H21F2N7O/c1-12(2)30-21(32)17-11-27-22(29-20(17)31(30)19-4-3-14(23)10-26-19)28-15-7-13-9-25-6-5-16(13)18(24)8-15/h3-4,7-8,10-12,25H,5-6,9H2,1-2H3,(H,27,28,29)
• InChIKey: FCQIXOPINKCGCI-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 89.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.45
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-pyridinyl)-6-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-(5-fluoro-2-pyridinyl)-6-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (CID 138537127) is 1-(5-fluoro-2-pyridinyl)-6-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-(5-fluoro-2-pyridinyl)-6-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-(5-fluoro-2-pyridinyl)-6-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one is CC(C)n1c(=O)c2cnc(Nc3cc(F)c4c(c3)CNCC4)nc2n1-c1ccc(F)cn1.

What is the InChIKey of 1-(5-fluoro-2-pyridinyl)-6-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is FCQIXOPINKCGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7O/c1-12(2)30-21(32)17-11-27-22(29-20(17)31(30)19-4-3-14(23)10-26-19)28-15-7-13-9-25-6-5-16(13)18(24)8-15/h3-4,7-8,10-12,25H,5-6,9H2,1-2H3,(H,27,28,29).

What are the key properties of 1-(5-fluoro-2-pyridinyl)-6-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

1-(5-fluoro-2-pyridinyl)-6-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 437.45 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-fluoro-2-pyridinyl)-6-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138537127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).