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

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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Related Compounds

5-[5-[1-(5-Pyrrolidin-1-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]-2-pyridinyl]pyrimidin-2-amine
CID 66825947
1-[(1R,5S)-6-[5-[6-amino-5-(trifluoromethyl)pyridin-3-yl]-2-propan-2-ylpyrazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
CID 90292697
1-[4-[2-(3,3-Difluoroazetidin-1-yl)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 117685391
1-[4-[2-(3,3-Difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 117685497
IDH1 Inhibitor 7-d2
CID 137440052
1-[(1S,5R)-6-[6-[6-amino-5-(trifluoromethyl)pyridin-3-yl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropan-2-ol
CID 86304455
(R)-6-(1-methylpiperidin-4-yl)-2-(2-methylpyrrolidin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)pyrimidin-4-amine
CID 117685464
(E)-3-(2-methylpyrimidin-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]prop-2-enamide
CID 155347516
N-methyl-N-(1-(4-(4-(trifluoromethyl)phenylamino)-7-(3-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-2-yl)pyrrolidin-3-yl)acetamide
CID 53321782
N-(1-(4-(4-(trifluoromethyl)phenylamino)-7-(3-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-2-yl)pyrrolidin-3-yl)acetamide
CID 53325770
4-amino-1-[[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-4-pyridinyl]methyl]-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-2-one
CID 56658873
4-amino-1-[[6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-2-one
CID 56665640

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).