1-(1-tert-butylimidazol-2-yl)-2-cyclopropyl-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one

C24H27FN8O — CID 155201109

About 1-(1-tert-butylimidazol-2-yl)-2-cyclopropyl-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one

1-(1-tert-butylimidazol-2-yl)-2-cyclopropyl-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 155201109) has the molecular formula C24H27FN8O and a molecular weight of 462.53 g/mol. Its IUPAC name is 1-(1-tert-butylimidazol-2-yl)-2-cyclopropyl-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-(1-tert-butylimidazol-2-yl)-2-cyclopropyl-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 155201109
• Molecular Formula: C24H27FN8O
• Molecular Weight: 462.53 g/mol
• Exact Mass: 462.23
• IUPAC Name: 1-(1-tert-butylimidazol-2-yl)-2-cyclopropyl-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CC(C)(C)n1ccnc1-n1c2nc(Nc3cc4c(cc3F)CNCC4)ncc2c(=O)n1C1CC1
• InChI: InChI=1S/C24H27FN8O/c1-24(2,3)31-9-8-27-23(31)33-20-17(21(34)32(33)16-4-5-16)13-28-22(30-20)29-19-11-14-6-7-26-12-15(14)10-18(19)25/h8-11,13,16,26H,4-7,12H2,1-3H3,(H,28,29,30)
• InChIKey: XZLAHUUDUDPPOF-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 94.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.53
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylimidazol-2-yl)-2-cyclopropyl-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-(1-tert-butylimidazol-2-yl)-2-cyclopropyl-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one (CID 155201109) is 1-(1-tert-butylimidazol-2-yl)-2-cyclopropyl-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-(1-tert-butylimidazol-2-yl)-2-cyclopropyl-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-(1-tert-butylimidazol-2-yl)-2-cyclopropyl-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one is CC(C)(C)n1ccnc1-n1c2nc(Nc3cc4c(cc3F)CNCC4)ncc2c(=O)n1C1CC1.

What is the InChIKey of 1-(1-tert-butylimidazol-2-yl)-2-cyclopropyl-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is XZLAHUUDUDPPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN8O/c1-24(2,3)31-9-8-27-23(31)33-20-17(21(34)32(33)16-4-5-16)13-28-22(30-20)29-19-11-14-6-7-26-12-15(14)10-18(19)25/h8-11,13,16,26H,4-7,12H2,1-3H3,(H,28,29,30).

What are the key properties of 1-(1-tert-butylimidazol-2-yl)-2-cyclopropyl-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one?

1-(1-tert-butylimidazol-2-yl)-2-cyclopropyl-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 462.53 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-tert-butylimidazol-2-yl)-2-cyclopropyl-6-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 155201109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).