[2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-4,4-difluoropiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C22H25F2N7O — CID 71731899

IUPAC[2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-4,4-difluoropiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC(F)(F)CC2CNc2nc(C)cc(C)n2)c1
InChIInChI=1S/C22H25F2N7O/c1-14-4-5-19(31-26-7-8-27-31)18(10-14)20(32)30-9-6-22(23,24)12-17(30)13-25-21-28-15(2)11-16(3)29-21/h4-5,7-8,10-11,17H,6,9,12-13H2,1-3H3,(H,25,28,29)
InChIKeyBEZISTGKQUVSKY-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.33
Rot. Bonds5

About [2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-4,4-difluoropiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-4,4-difluoropiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 71731899) has the molecular formula C22H25F2N7O and a molecular weight of 441.49 g/mol. Its IUPAC name is [2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-4,4-difluoropiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-4,4-difluoropiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID71731899
Molecular FormulaC22H25F2N7O
Molecular Weight441.49 g/mol
Exact Mass441.21
IUPAC Name[2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-4,4-difluoropiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC(F)(F)CC2CNc2nc(C)cc(C)n2)c1
InChIInChI=1S/C22H25F2N7O/c1-14-4-5-19(31-26-7-8-27-31)18(10-14)20(32)30-9-6-22(23,24)12-17(30)13-25-21-28-15(2)11-16(3)29-21/h4-5,7-8,10-11,17H,6,9,12-13H2,1-3H3,(H,25,28,29)
InChIKeyBEZISTGKQUVSKY-UHFFFAOYSA-N
XLogP3.33
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-4,4-difluoro-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 146878558
[(3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 129025807
[(2S)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 144903031
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 67116208
[5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 129025952
[(2R)-2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 121378807
[2-[[(5-cyclopropyl-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 123139126
[2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 90405505
(2-methyl-1,3-oxazinan-3-yl)-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 137419861
[(6R)-6-methyl-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrobromide
CID 134279335
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 46204245
[(2R,5R)-2-methyl-5-(pyrimidin-2-ylamino)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 140566368

Frequently Asked Questions

What is the IUPAC name of [2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-4,4-difluoropiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-4,4-difluoropiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 71731899) is [2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-4,4-difluoropiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-4,4-difluoropiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-4,4-difluoropiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCC(F)(F)CC2CNc2nc(C)cc(C)n2)c1.
What is the InChIKey of [2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-4,4-difluoropiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is BEZISTGKQUVSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N7O/c1-14-4-5-19(31-26-7-8-27-31)18(10-14)20(32)30-9-6-22(23,24)12-17(30)13-25-21-28-15(2)11-16(3)29-21/h4-5,7-8,10-11,17H,6,9,12-13H2,1-3H3,(H,25,28,29).
What are the key properties of [2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-4,4-difluoropiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-4,4-difluoropiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 441.49 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-4,4-difluoropiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 71731899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).