[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone

C22H23FN6O — CID 146697279

IUPAC[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESCc1cc(C)nc(CC2CC3CCC2N3C(=O)c2ccc(F)cc2-n2nccn2)n1
InChIInChI=1S/C22H23FN6O/c1-13-9-14(2)27-21(26-13)11-15-10-17-4-6-19(15)28(17)22(30)18-5-3-16(23)12-20(18)29-24-7-8-25-29/h3,5,7-9,12,15,17,19H,4,6,10-11H2,1-2H3
InChIKeyQPXFNJIEZPKMSG-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.05
Rot. Bonds4

About [2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone

[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone (PubChem CID 146697279) has the molecular formula C22H23FN6O and a molecular weight of 406.47 g/mol. Its IUPAC name is [2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone
PubChem CID146697279
Molecular FormulaC22H23FN6O
Molecular Weight406.47 g/mol
Exact Mass406.19
IUPAC Name[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESCc1cc(C)nc(CC2CC3CCC2N3C(=O)c2ccc(F)cc2-n2nccn2)n1
InChIInChI=1S/C22H23FN6O/c1-13-9-14(2)27-21(26-13)11-15-10-17-4-6-19(15)28(17)22(30)18-5-3-16(23)12-20(18)29-24-7-8-25-29/h3,5,7-9,12,15,17,19H,4,6,10-11H2,1-2H3
InChIKeyQPXFNJIEZPKMSG-UHFFFAOYSA-N
XLogP3.05
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone with MolForge

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Related Compounds

[2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 90412279
[2-[(3,6-dimethylpyrazin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 90412085
[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[(quinoxalin-2-ylamino)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90411205
[(2R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-8-azabicyclo[3.2.1]octan-8-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 130318673
1-[4-fluoro-2-(triazol-2-yl)phenyl]ethanone
CID 90400618
[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[2-(quinoxalin-2-ylmethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 159408205
[2-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone
CID 90442556
[2-[(2-methylpyrazol-3-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
CID 90412154
[2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone;(3-fluoro-2-methoxyphenyl)-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 159761753
(3R,6R)-1-[4-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidine-3-carboxylic acid
CID 86729685
[3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 146940178
[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[2-(pyrimidin-4-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90412989

Frequently Asked Questions

What is the IUPAC name of [2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone (CID 146697279) is [2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone is Cc1cc(C)nc(CC2CC3CCC2N3C(=O)c2ccc(F)cc2-n2nccn2)n1.
What is the InChIKey of [2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is QPXFNJIEZPKMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O/c1-13-9-14(2)27-21(26-13)11-15-10-17-4-6-19(15)28(17)22(30)18-5-3-16(23)12-20(18)29-24-7-8-25-29/h3,5,7-9,12,15,17,19H,4,6,10-11H2,1-2H3.
What are the key properties of [2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone?
[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 406.47 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 146697279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).