1-(6-tert-butyl-3-isocyano-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one

C26H25F3N8O — CID 155626926

About 1-(6-tert-butyl-3-isocyano-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one

1-(6-tert-butyl-3-isocyano-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 155626926) has the molecular formula C26H25F3N8O and a molecular weight of 522.54 g/mol. Its IUPAC name is 1-(6-tert-butyl-3-isocyano-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-(6-tert-butyl-3-isocyano-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 155626926
• Molecular Formula: C26H25F3N8O
• Molecular Weight: 522.54 g/mol
• Exact Mass: 522.21
• IUPAC Name: 1-(6-tert-butyl-3-isocyano-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: [C-]#[N+]c1ccc(C(C)(C)C)nc1-n1c2nc(Nc3ccc4c(c3)CCNC4)ncc2c(=O)n1CC(F)(F)F
• InChI: InChI=1S/C26H25F3N8O/c1-25(2,3)20-8-7-19(30-4)22(34-20)37-21-18(23(38)36(37)14-26(27,28)29)13-32-24(35-21)33-17-6-5-16-12-31-10-9-15(16)11-17/h5-8,11,13,31H,9-10,12,14H2,1-3H3,(H,32,33,35)
• InChIKey: QMYHFKIDKCHQCQ-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 94.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.54
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(6-tert-butyl-3-isocyano-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-(6-tert-butyl-3-isocyano-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one (CID 155626926) is 1-(6-tert-butyl-3-isocyano-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-(6-tert-butyl-3-isocyano-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-(6-tert-butyl-3-isocyano-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one is [C-]#[N+]c1ccc(C(C)(C)C)nc1-n1c2nc(Nc3ccc4c(c3)CCNC4)ncc2c(=O)n1CC(F)(F)F.

What is the InChIKey of 1-(6-tert-butyl-3-isocyano-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is QMYHFKIDKCHQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N8O/c1-25(2,3)20-8-7-19(30-4)22(34-20)37-21-18(23(38)36(37)14-26(27,28)29)13-32-24(35-21)33-17-6-5-16-12-31-10-9-15(16)11-17/h5-8,11,13,31H,9-10,12,14H2,1-3H3,(H,32,33,35).

What are the key properties of 1-(6-tert-butyl-3-isocyano-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one?

1-(6-tert-butyl-3-isocyano-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 522.54 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-tert-butyl-3-isocyano-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 155626926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).