1-[[2-amino-3-(trifluoromethyl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-6-amine

C19H22F3N7O — CID 21098072

About 1-[[2-amino-3-(trifluoromethyl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-6-amine

1-[[2-amino-3-(trifluoromethyl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 21098072) has the molecular formula C19H22F3N7O and a molecular weight of 421.43 g/mol. Its IUPAC name is 1-[[2-amino-3-(trifluoromethyl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

• Compound Name: 1-[[2-amino-3-(trifluoromethyl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-6-amine
• PubChem CID: 21098072
• Molecular Formula: C19H22F3N7O
• Molecular Weight: 421.43 g/mol
• Exact Mass: 421.18
• IUPAC Name: 1-[[2-amino-3-(trifluoromethyl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-6-amine
• SMILES: Nc1c(Cn2ncc3cnc(NCCN4CCOCC4)nc32)cccc1C(F)(F)F
• InChI: InChI=1S/C19H22F3N7O/c20-19(21,22)15-3-1-2-13(16(15)23)12-29-17-14(11-26-29)10-25-18(27-17)24-4-5-28-6-8-30-9-7-28/h1-3,10-11H,4-9,12,23H2,(H,24,25,27)
• InChIKey: BSYLZWNSVLPBPE-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 94.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.43
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-amino-3-(trifluoromethyl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-6-amine?

The IUPAC name of 1-[[2-amino-3-(trifluoromethyl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-6-amine (CID 21098072) is 1-[[2-amino-3-(trifluoromethyl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-6-amine.

What is the SMILES notation for 1-[[2-amino-3-(trifluoromethyl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-6-amine?

The canonical SMILES for 1-[[2-amino-3-(trifluoromethyl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-6-amine is Nc1c(Cn2ncc3cnc(NCCN4CCOCC4)nc32)cccc1C(F)(F)F.

What is the InChIKey of 1-[[2-amino-3-(trifluoromethyl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-6-amine?

The InChIKey is BSYLZWNSVLPBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N7O/c20-19(21,22)15-3-1-2-13(16(15)23)12-29-17-14(11-26-29)10-25-18(27-17)24-4-5-28-6-8-30-9-7-28/h1-3,10-11H,4-9,12,23H2,(H,24,25,27).

What are the key properties of 1-[[2-amino-3-(trifluoromethyl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-6-amine?

1-[[2-amino-3-(trifluoromethyl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 421.43 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-amino-3-(trifluoromethyl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 21098072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).