1-[3-fluoro-6-(1-hydroxycyclopropyl)-2-pyridinyl]-2-propyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

C25H26FN7O2 — CID 163261430

About 1-[3-fluoro-6-(1-hydroxycyclopropyl)-2-pyridinyl]-2-propyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

1-[3-fluoro-6-(1-hydroxycyclopropyl)-2-pyridinyl]-2-propyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 163261430) has the molecular formula C25H26FN7O2 and a molecular weight of 475.53 g/mol. Its IUPAC name is 1-[3-fluoro-6-(1-hydroxycyclopropyl)-2-pyridinyl]-2-propyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[3-fluoro-6-(1-hydroxycyclopropyl)-2-pyridinyl]-2-propyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 163261430
• Molecular Formula: C25H26FN7O2
• Molecular Weight: 475.53 g/mol
• Exact Mass: 475.21
• IUPAC Name: 1-[3-fluoro-6-(1-hydroxycyclopropyl)-2-pyridinyl]-2-propyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CCCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1nc(C2(O)CC2)ccc1F
• InChI: InChI=1S/C25H26FN7O2/c1-2-11-32-23(34)18-14-28-24(29-17-4-3-15-7-10-27-13-16(15)12-17)31-21(18)33(32)22-19(26)5-6-20(30-22)25(35)8-9-25/h3-6,12,14,27,35H,2,7-11,13H2,1H3,(H,28,29,31)
• InChIKey: YZZHEQBRTOLCJW-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 109.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.53
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-6-(1-hydroxycyclopropyl)-2-pyridinyl]-2-propyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[3-fluoro-6-(1-hydroxycyclopropyl)-2-pyridinyl]-2-propyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (CID 163261430) is 1-[3-fluoro-6-(1-hydroxycyclopropyl)-2-pyridinyl]-2-propyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-[3-fluoro-6-(1-hydroxycyclopropyl)-2-pyridinyl]-2-propyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-[3-fluoro-6-(1-hydroxycyclopropyl)-2-pyridinyl]-2-propyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is CCCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1nc(C2(O)CC2)ccc1F.

What is the InChIKey of 1-[3-fluoro-6-(1-hydroxycyclopropyl)-2-pyridinyl]-2-propyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is YZZHEQBRTOLCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O2/c1-2-11-32-23(34)18-14-28-24(29-17-4-3-15-7-10-27-13-16(15)12-17)31-21(18)33(32)22-19(26)5-6-20(30-22)25(35)8-9-25/h3-6,12,14,27,35H,2,7-11,13H2,1H3,(H,28,29,31).

What are the key properties of 1-[3-fluoro-6-(1-hydroxycyclopropyl)-2-pyridinyl]-2-propyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?

1-[3-fluoro-6-(1-hydroxycyclopropyl)-2-pyridinyl]-2-propyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 475.53 g/mol, XLogP of 2.90, 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-hydroxycyclopropyl)-2-pyridinyl]-2-propyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 163261430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).