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

C25H25F4N7O — CID 164816672

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

1-[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 164816672) has the molecular formula C25H25F4N7O and a molecular weight of 515.52 g/mol. Its IUPAC name is 1-[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 164816672
• Molecular Formula: C25H25F4N7O
• Molecular Weight: 515.52 g/mol
• Exact Mass: 515.21
• IUPAC Name: 1-[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CC(C)(CF)c1cc(-n2c3nc(Nc4ccc5c(c4)CNCC5)ncc3c(=O)n2CC(F)(F)F)ccn1
• InChI: InChI=1S/C25H25F4N7O/c1-24(2,13-26)20-10-18(6-8-31-20)36-21-19(22(37)35(36)14-25(27,28)29)12-32-23(34-21)33-17-4-3-15-5-7-30-11-16(15)9-17/h3-4,6,8-10,12,30H,5,7,11,13-14H2,1-2H3,(H,32,33,34)
• InChIKey: NSQGOHQZYXNYBR-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 89.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.52
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one (CID 164816672) is 1-[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one.

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

The canonical SMILES for 1-[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one is CC(C)(CF)c1cc(-n2c3nc(Nc4ccc5c(c4)CNCC5)ncc3c(=O)n2CC(F)(F)F)ccn1.

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

The InChIKey is NSQGOHQZYXNYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N7O/c1-24(2,13-26)20-10-18(6-8-31-20)36-21-19(22(37)35(36)14-25(27,28)29)12-32-23(34-21)33-17-4-3-15-5-7-30-11-16(15)9-17/h3-4,6,8-10,12,30H,5,7,11,13-14H2,1-2H3,(H,32,33,34).

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

1-[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 515.52 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 164816672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).