(2-methoxy-6-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C23H21F3N6O2 — CID 90445370

About (2-methoxy-6-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

(2-methoxy-6-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90445370) has the molecular formula C23H21F3N6O2 and a molecular weight of 470.46 g/mol. Its IUPAC name is (2-methoxy-6-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

• Compound Name: (2-methoxy-6-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
• PubChem CID: 90445370
• Molecular Formula: C23H21F3N6O2
• Molecular Weight: 470.46 g/mol
• Exact Mass: 470.17
• IUPAC Name: (2-methoxy-6-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
• SMILES: COc1cccc(-c2ncccn2)c1C(=O)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2
• InChI: InChI=1S/C23H21F3N6O2/c1-34-17-5-2-4-14(21-27-8-3-9-28-21)20(17)22(33)32-13-6-7-16(32)15(10-13)31-19-12-29-18(11-30-19)23(24,25)26/h2-5,8-9,11-13,15-16H,6-7,10H2,1H3,(H,30,31)
• InChIKey: SYVOSCRGVASQFY-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 93.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.46
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-6-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?

The IUPAC name of (2-methoxy-6-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90445370) is (2-methoxy-6-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

What is the SMILES notation for (2-methoxy-6-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?

The canonical SMILES for (2-methoxy-6-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is COc1cccc(-c2ncccn2)c1C(=O)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2.

What is the InChIKey of (2-methoxy-6-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?

The InChIKey is SYVOSCRGVASQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O2/c1-34-17-5-2-4-14(21-27-8-3-9-28-21)20(17)22(33)32-13-6-7-16(32)15(10-13)31-19-12-29-18(11-30-19)23(24,25)26/h2-5,8-9,11-13,15-16H,6-7,10H2,1H3,(H,30,31).

What are the key properties of (2-methoxy-6-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?

(2-methoxy-6-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 470.46 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methoxy-6-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90445370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).