4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline

C24H28F3N7O — CID 66589022

About 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline

4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline (PubChem CID 66589022) has the molecular formula C24H28F3N7O and a molecular weight of 487.53 g/mol. Its IUPAC name is 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline.

Molecular Properties

• Compound Name: 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline
• PubChem CID: 66589022
• Molecular Formula: C24H28F3N7O
• Molecular Weight: 487.53 g/mol
• Exact Mass: 487.23
• IUPAC Name: 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline
• SMILES: Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCN(CC(F)(F)F)CC4)c3n2)cc1
• InChI: InChI=1S/C24H28F3N7O/c25-24(26,27)14-32-9-7-17(8-10-32)34-23-20(11-29-34)22(33-12-18-5-6-19(13-33)35-18)30-21(31-23)15-1-3-16(28)4-2-15/h1-4,11,17-19H,5-10,12-14,28H2
• InChIKey: NALGEAJCWKQGNB-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 85.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.53
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
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 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline?

The IUPAC name of 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline (CID 66589022) is 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline.

What is the SMILES notation for 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline?

The canonical SMILES for 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline is Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCN(CC(F)(F)F)CC4)c3n2)cc1.

What is the InChIKey of 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline?

The InChIKey is NALGEAJCWKQGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N7O/c25-24(26,27)14-32-9-7-17(8-10-32)34-23-20(11-29-34)22(33-12-18-5-6-19(13-33)35-18)30-21(31-23)15-1-3-16(28)4-2-15/h1-4,11,17-19H,5-10,12-14,28H2.

What are the key properties of 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline?

4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline has a molecular weight of 487.53 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline is sourced from PubChem (CID 66589022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).