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5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine;1-(3-methylpyrrolidin-1-yl)ethanone

C22H27F3N6O — CID 144739911

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine;1-(3-methylpyrrolidin-1-yl)ethanone
SMILESCC(=O)N1CCC(C)C1.Nc1ncc(-c2ccnc(N3CC4CC3C4)n2)cc1C(F)(F)F
InChIInChI=1S/C15H14F3N5.C7H13NO/c16-15(17,18)11-5-9(6-21-13(11)19)12-1-2-20-14(22-12)23-7-8-3-10(23)4-8;1-6-3-4-8(5-6)7(2)9/h1-2,5-6,8,10H,3-4,7H2,(H2,19,21);6H,3-5H2,1-2H3
InChIKeyAZBPPYDGEREEIY-UHFFFAOYSA-N
MW448.49 g/mol
LogP3.61
Rot. Bonds2

About 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine;1-(3-methylpyrrolidin-1-yl)ethanone

5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine;1-(3-methylpyrrolidin-1-yl)ethanone (PubChem CID 144739911) has the molecular formula C22H27F3N6O and a molecular weight of 448.49 g/mol. Its IUPAC name is 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine;1-(3-methylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine;1-(3-methylpyrrolidin-1-yl)ethanone
PubChem CID144739911
Molecular FormulaC22H27F3N6O
Molecular Weight448.49 g/mol
Exact Mass448.22
IUPAC Name5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine;1-(3-methylpyrrolidin-1-yl)ethanone
SMILESCC(=O)N1CCC(C)C1.Nc1ncc(-c2ccnc(N3CC4CC3C4)n2)cc1C(F)(F)F
InChIInChI=1S/C15H14F3N5.C7H13NO/c16-15(17,18)11-5-9(6-21-13(11)19)12-1-2-20-14(22-12)23-7-8-3-10(23)4-8;1-6-3-4-8(5-6)7(2)9/h1-2,5-6,8,10H,3-4,7H2,(H2,19,21);6H,3-5H2,1-2H3
InChIKeyAZBPPYDGEREEIY-UHFFFAOYSA-N
XLogP3.61
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine;1-(3-methylpyrrolidin-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine;1-(3-methylpyrrolidin-1-yl)ethanone?
The IUPAC name of 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine;1-(3-methylpyrrolidin-1-yl)ethanone (CID 144739911) is 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine;1-(3-methylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine;1-(3-methylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine;1-(3-methylpyrrolidin-1-yl)ethanone is CC(=O)N1CCC(C)C1.Nc1ncc(-c2ccnc(N3CC4CC3C4)n2)cc1C(F)(F)F.
What is the InChIKey of 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine;1-(3-methylpyrrolidin-1-yl)ethanone?
The InChIKey is AZBPPYDGEREEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5.C7H13NO/c16-15(17,18)11-5-9(6-21-13(11)19)12-1-2-20-14(22-12)23-7-8-3-10(23)4-8;1-6-3-4-8(5-6)7(2)9/h1-2,5-6,8,10H,3-4,7H2,(H2,19,21);6H,3-5H2,1-2H3.
What are the key properties of 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine;1-(3-methylpyrrolidin-1-yl)ethanone?
5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine;1-(3-methylpyrrolidin-1-yl)ethanone has a molecular weight of 448.49 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine;1-(3-methylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 144739911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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