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

C26H29N7O3 — CID 138537015

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

1-[6-(3-methoxyoxetan-3-yl)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138537015) has the molecular formula C26H29N7O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is 1-[6-(3-methoxyoxetan-3-yl)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[6-(3-methoxyoxetan-3-yl)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 138537015
• Molecular Formula: C26H29N7O3
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.23
• IUPAC Name: 1-[6-(3-methoxyoxetan-3-yl)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: COC1(c2cccc(-n3c4nc(Nc5ccc6c(c5)CCNC6)ncc4c(=O)n3C(C)C)n2)COC1
• InChI: InChI=1S/C26H29N7O3/c1-16(2)32-24(34)20-13-28-25(29-19-8-7-18-12-27-10-9-17(18)11-19)31-23(20)33(32)22-6-4-5-21(30-22)26(35-3)14-36-15-26/h4-8,11,13,16,27H,9-10,12,14-15H2,1-3H3,(H,28,29,31)
• InChIKey: QSVQNBVILOFISS-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 108.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[6-(3-methoxyoxetan-3-yl)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (CID 138537015) is 1-[6-(3-methoxyoxetan-3-yl)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

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

The canonical SMILES for 1-[6-(3-methoxyoxetan-3-yl)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is COC1(c2cccc(-n3c4nc(Nc5ccc6c(c5)CCNC6)ncc4c(=O)n3C(C)C)n2)COC1.

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

The InChIKey is QSVQNBVILOFISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3/c1-16(2)32-24(34)20-13-28-25(29-19-8-7-18-12-27-10-9-17(18)11-19)31-23(20)33(32)22-6-4-5-21(30-22)26(35-3)14-36-15-26/h4-8,11,13,16,27H,9-10,12,14-15H2,1-3H3,(H,28,29,31).

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

1-[6-(3-methoxyoxetan-3-yl)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 487.56 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(3-methoxyoxetan-3-yl)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138537015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).