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

C19H22F3N7O — CID 68977886

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

4-[[3-amino-2-(trifluoromethyl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 68977886) has the molecular formula C19H22F3N7O and a molecular weight of 421.43 g/mol. Its IUPAC name is 4-[[3-amino-2-(trifluoromethyl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

• Compound Name: 4-[[3-amino-2-(trifluoromethyl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• PubChem CID: 68977886
• Molecular Formula: C19H22F3N7O
• Molecular Weight: 421.43 g/mol
• Exact Mass: 421.18
• IUPAC Name: 4-[[3-amino-2-(trifluoromethyl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
• SMILES: Nc1cccc(Cc2nc(NCCN3CCOCC3)nc3[nH]ncc23)c1C(F)(F)F
• InChI: InChI=1S/C19H22F3N7O/c20-19(21,22)16-12(2-1-3-14(16)23)10-15-13-11-25-28-17(13)27-18(26-15)24-4-5-29-6-8-30-9-7-29/h1-3,11H,4-10,23H2,(H2,24,25,26,27,28)
• InChIKey: NWPNSJBCONOXBK-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 104.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.43
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[3-amino-2-(trifluoromethyl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine (CID 68977886) is 4-[[3-amino-2-(trifluoromethyl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine.

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

The canonical SMILES for 4-[[3-amino-2-(trifluoromethyl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine is Nc1cccc(Cc2nc(NCCN3CCOCC3)nc3[nH]ncc23)c1C(F)(F)F.

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

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

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

4-[[3-amino-2-(trifluoromethyl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 421.43 g/mol, XLogP of 2.29, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-amino-2-(trifluoromethyl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 68977886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).