2-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile

C22H25N5O3S — CID 58414874

IUPAC2-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCc1c(Nc2ccccc2C#N)ncnc1OC1CC2CCC(C1)N2S(=O)(=O)C1CC1
InChIInChI=1S/C22H25N5O3S/c1-14-21(26-20-5-3-2-4-15(20)12-23)24-13-25-22(14)30-18-10-16-6-7-17(11-18)27(16)31(28,29)19-8-9-19/h2-5,13,16-19H,6-11H2,1H3,(H,24,25,26)
InChIKeyVOJCFRJNLQWVBN-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.27
Rot. Bonds6

About 2-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile

2-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 58414874) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile
PubChem CID58414874
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name2-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCc1c(Nc2ccccc2C#N)ncnc1OC1CC2CCC(C1)N2S(=O)(=O)C1CC1
InChIInChI=1S/C22H25N5O3S/c1-14-21(26-20-5-3-2-4-15(20)12-23)24-13-25-22(14)30-18-10-16-6-7-17(11-18)27(16)31(28,29)19-8-9-19/h2-5,13,16-19H,6-11H2,1H3,(H,24,25,26)
InChIKeyVOJCFRJNLQWVBN-UHFFFAOYSA-N
XLogP3.27
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-4-[[6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile
CID 54587590
(1S,5S)-8-cyclopropylsulfonyl-3-[5-methyl-6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane
CID 54581627
6-[[(5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methoxypyrimidin-4-amine
CID 58414724
8-cyclopropylsulfonyl-3-[6-(1-hydroxy-2-methylpyridin-1-ium-3-yl)oxy-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane
CID 58414551
3-chloro-4-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]-(2-hydroxyethyl)amino]benzonitrile
CID 58414669
3-bromo-4-[[6-[(8-cyclopropylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile
CID 88903696
8-cyclopropylsulfonyl-3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octane
CID 121195658
tert-butyl 3-[6-(4-cyclopropylsulfonyl-2-methylanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58415130
2-chloro-1-N-[2-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-methyl-4-pyridinyl]benzene-1,4-diamine
CID 89024421
cyclobutyl 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58415022
8-cyclopropylsulfonyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene
CID 58415079
9-[6-(2-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylic acid
CID 91510649

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile (CID 58414874) is 2-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile is Cc1c(Nc2ccccc2C#N)ncnc1OC1CC2CCC(C1)N2S(=O)(=O)C1CC1.
What is the InChIKey of 2-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is VOJCFRJNLQWVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-14-21(26-20-5-3-2-4-15(20)12-23)24-13-25-22(14)30-18-10-16-6-7-17(11-18)27(16)31(28,29)19-8-9-19/h2-5,13,16-19H,6-11H2,1H3,(H,24,25,26).
What are the key properties of 2-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile?
2-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 439.54 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 58414874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).