(3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C23H21F3N6O — CID 90445392

About (3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

(3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90445392) has the molecular formula C23H21F3N6O and a molecular weight of 454.46 g/mol. Its IUPAC name is (3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

• Compound Name: (3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
• PubChem CID: 90445392
• Molecular Formula: C23H21F3N6O
• Molecular Weight: 454.46 g/mol
• Exact Mass: 454.17
• IUPAC Name: (3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
• SMILES: Cc1cccc(C(=O)N2C3CCC2C(Nc2ncc(C(F)(F)F)cn2)C3)c1-c1ncccn1
• InChI: InChI=1S/C23H21F3N6O/c1-13-4-2-5-16(19(13)20-27-8-3-9-28-20)21(33)32-15-6-7-18(32)17(10-15)31-22-29-11-14(12-30-22)23(24,25)26/h2-5,8-9,11-12,15,17-18H,6-7,10H2,1H3,(H,29,30,31)
• InChIKey: JRVPAHDDWKEEHL-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 83.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.46
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?

The IUPAC name of (3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90445392) is (3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

What is the SMILES notation for (3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?

The canonical SMILES for (3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is Cc1cccc(C(=O)N2C3CCC2C(Nc2ncc(C(F)(F)F)cn2)C3)c1-c1ncccn1.

What is the InChIKey of (3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?

The InChIKey is JRVPAHDDWKEEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O/c1-13-4-2-5-16(19(13)20-27-8-3-9-28-20)21(33)32-15-6-7-18(32)17(10-15)31-22-29-11-14(12-30-22)23(24,25)26/h2-5,8-9,11-12,15,17-18H,6-7,10H2,1H3,(H,29,30,31).

What are the key properties of (3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?

(3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 454.46 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90445392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).