1-[6-(oxetan-3-yloxy)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

C25H27N7O3 — CID 138536035

About 1-[6-(oxetan-3-yloxy)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

1-[6-(oxetan-3-yloxy)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138536035) has the molecular formula C25H27N7O3 and a molecular weight of 473.54 g/mol. Its IUPAC name is 1-[6-(oxetan-3-yloxy)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[6-(oxetan-3-yloxy)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 138536035
• Molecular Formula: C25H27N7O3
• Molecular Weight: 473.54 g/mol
• Exact Mass: 473.22
• IUPAC Name: 1-[6-(oxetan-3-yloxy)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1cccc(OC2COC2)n1
• InChI: InChI=1S/C25H27N7O3/c1-15(2)31-24(33)20-12-27-25(28-18-7-6-16-8-9-26-11-17(16)10-18)30-23(20)32(31)21-4-3-5-22(29-21)35-19-13-34-14-19/h3-7,10,12,15,19,26H,8-9,11,13-14H2,1-2H3,(H,27,28,30)
• InChIKey: OEJKGMFXBXFEDY-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 108.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.54
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[6-(oxetan-3-yloxy)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[6-(oxetan-3-yloxy)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (CID 138536035) is 1-[6-(oxetan-3-yloxy)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

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

The canonical SMILES for 1-[6-(oxetan-3-yloxy)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1cccc(OC2COC2)n1.

What is the InChIKey of 1-[6-(oxetan-3-yloxy)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is OEJKGMFXBXFEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3/c1-15(2)31-24(33)20-12-27-25(28-18-7-6-16-8-9-26-11-17(16)10-18)30-23(20)32(31)21-4-3-5-22(29-21)35-19-13-34-14-19/h3-7,10,12,15,19,26H,8-9,11,13-14H2,1-2H3,(H,27,28,30).

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

1-[6-(oxetan-3-yloxy)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 473.54 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(oxetan-3-yloxy)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138536035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).