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

C26H30FN7O2 — CID 155203116

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

1-[3-fluoro-6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 155203116) has the molecular formula C26H30FN7O2 and a molecular weight of 491.57 g/mol. Its IUPAC name is 1-[3-fluoro-6-(1-hydroxy-2-methylpropan-2-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-[3-fluoro-6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 155203116
• Molecular Formula: C26H30FN7O2
• Molecular Weight: 491.57 g/mol
• Exact Mass: 491.24
• IUPAC Name: 1-[3-fluoro-6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1nc(C(C)(C)CO)ccc1F
• InChI: InChI=1S/C26H30FN7O2/c1-15(2)33-24(36)19-13-29-25(30-18-6-5-17-12-28-10-9-16(17)11-18)32-22(19)34(33)23-20(27)7-8-21(31-23)26(3,4)14-35/h5-8,11,13,15,28,35H,9-10,12,14H2,1-4H3,(H,29,30,32)
• InChIKey: XNYUJCYJXVMVGQ-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 109.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.57
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-6-(1-hydroxy-2-methylpropan-2-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-[3-fluoro-6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (CID 155203116) is 1-[3-fluoro-6-(1-hydroxy-2-methylpropan-2-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-[3-fluoro-6-(1-hydroxy-2-methylpropan-2-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-[3-fluoro-6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1nc(C(C)(C)CO)ccc1F.

What is the InChIKey of 1-[3-fluoro-6-(1-hydroxy-2-methylpropan-2-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 XNYUJCYJXVMVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O2/c1-15(2)33-24(36)19-13-29-25(30-18-6-5-17-12-28-10-9-16(17)11-18)32-22(19)34(33)23-20(27)7-8-21(31-23)26(3,4)14-35/h5-8,11,13,15,28,35H,9-10,12,14H2,1-4H3,(H,29,30,32).

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

1-[3-fluoro-6-(1-hydroxy-2-methylpropan-2-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 491.57 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-6-(1-hydroxy-2-methylpropan-2-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 155203116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).