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

C25H26F3N7O2 — CID 138535896

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

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138535896) has the molecular formula C25H26F3N7O2 and a molecular weight of 513.52 g/mol. Its IUPAC name is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 138535896
• Molecular Formula: C25H26F3N7O2
• Molecular Weight: 513.52 g/mol
• Exact Mass: 513.21
• IUPAC Name: 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CC(C)(O)c1cccc(-n2c3nc(Nc4ccc5c(c4)CNCC5)ncc3c(=O)n2CCC(F)(F)F)n1
• InChI: InChI=1S/C25H26F3N7O2/c1-24(2,37)19-4-3-5-20(32-19)35-21-18(22(36)34(35)11-9-25(26,27)28)14-30-23(33-21)31-17-7-6-15-8-10-29-13-16(15)12-17/h3-7,12,14,29,37H,8-11,13H2,1-2H3,(H,30,31,33)
• InChIKey: HJFSPTMGDYTCTH-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 109.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.52
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-3-one (CID 138535896) is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-3-one.

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

The canonical SMILES for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-3-one is CC(C)(O)c1cccc(-n2c3nc(Nc4ccc5c(c4)CNCC5)ncc3c(=O)n2CCC(F)(F)F)n1.

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

The InChIKey is HJFSPTMGDYTCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7O2/c1-24(2,37)19-4-3-5-20(32-19)35-21-18(22(36)34(35)11-9-25(26,27)28)14-30-23(33-21)31-17-7-6-15-8-10-29-13-16(15)12-17/h3-7,12,14,29,37H,8-11,13H2,1-2H3,(H,30,31,33).

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

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 513.52 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138535896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).