3-chloro-4-[[6-[[(1R,5R)-9-(2,2-dimethylpropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile

C24H30ClN5O2 — CID 160704051

IUPAC3-chloro-4-[[6-[[(1R,5R)-9-(2,2-dimethylpropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCc1c(Nc2ccc(C#N)cc2Cl)ncnc1OC1C[C@@H]2COC[C@@H](C1)N2CC(C)(C)C
InChIInChI=1S/C24H30ClN5O2/c1-15-22(29-21-6-5-16(10-26)7-20(21)25)27-14-28-23(15)32-19-8-17-11-31-12-18(9-19)30(17)13-24(2,3)4/h5-7,14,17-19H,8-9,11-13H2,1-4H3,(H,27,28,29)/t17-,18-/m1/s1
InChIKeyRQZJHLJWRFPYLK-QZTJIDSGSA-N
MW455.99 g/mol
LogP4.71
Rot. Bonds5

About 3-chloro-4-[[6-[[(1R,5R)-9-(2,2-dimethylpropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile

3-chloro-4-[[6-[[(1R,5R)-9-(2,2-dimethylpropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 160704051) has the molecular formula C24H30ClN5O2 and a molecular weight of 455.99 g/mol. Its IUPAC name is 3-chloro-4-[[6-[[(1R,5R)-9-(2,2-dimethylpropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[6-[[(1R,5R)-9-(2,2-dimethylpropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile
PubChem CID160704051
Molecular FormulaC24H30ClN5O2
Molecular Weight455.99 g/mol
Exact Mass455.21
IUPAC Name3-chloro-4-[[6-[[(1R,5R)-9-(2,2-dimethylpropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCc1c(Nc2ccc(C#N)cc2Cl)ncnc1OC1C[C@@H]2COC[C@@H](C1)N2CC(C)(C)C
InChIInChI=1S/C24H30ClN5O2/c1-15-22(29-21-6-5-16(10-26)7-20(21)25)27-14-28-23(15)32-19-8-17-11-31-12-18(9-19)30(17)13-24(2,3)4/h5-7,14,17-19H,8-9,11-13H2,1-4H3,(H,27,28,29)/t17-,18-/m1/s1
InChIKeyRQZJHLJWRFPYLK-QZTJIDSGSA-N
XLogP4.71
TPSA83.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-chloro-4-[[6-[[(1R,5R)-9-(2,2-dimethylpropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile with MolForge

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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
4-[[6-(5-azabicyclo[2.1.1]hexan-2-yloxy)-5-methylpyrimidin-4-yl]amino]-3-chlorobenzonitrile
CID 147542284
N-(2-chloro-4-methylphenyl)-5-methyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine
CID 58414844
tert-butyl 7-[6-(2-chloro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 122194338
3-bromo-4-[[6-[(8-cyclopropylsulfanyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile
CID 88903696
cyclobutyl 7-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58415073
3-fluoro-4-[[5-methyl-6-[[9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyrimidin-4-yl]amino]benzenesulfinate;methane
CID 159658434
N-(2-chloro-4-isocyanophenyl)-5-methyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine
CID 58414978
N-(2-chloro-4-isocyanophenyl)-5-methyl-6-[[(5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyrimidin-4-amine
CID 88567441
cyclobutyl 7-[6-[2-chloro-4-(trifluoromethylsulfonyl)anilino]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58415105
tert-butyl 9-[5-chloro-6-(2-chloro-4-cyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 70843808
N-(2-fluoro-4-methylsulfonylphenyl)-5-methyl-6-[[(1R,5S)-9-(3,3,3-trifluoro-2-methylpropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyrimidin-4-amine
CID 157364433

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[6-[[(1R,5R)-9-(2,2-dimethylpropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-chloro-4-[[6-[[(1R,5R)-9-(2,2-dimethylpropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile (CID 160704051) is 3-chloro-4-[[6-[[(1R,5R)-9-(2,2-dimethylpropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[6-[[(1R,5R)-9-(2,2-dimethylpropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-chloro-4-[[6-[[(1R,5R)-9-(2,2-dimethylpropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile is Cc1c(Nc2ccc(C#N)cc2Cl)ncnc1OC1C[C@@H]2COC[C@@H](C1)N2CC(C)(C)C.
What is the InChIKey of 3-chloro-4-[[6-[[(1R,5R)-9-(2,2-dimethylpropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is RQZJHLJWRFPYLK-QZTJIDSGSA-N. The full InChI is InChI=1S/C24H30ClN5O2/c1-15-22(29-21-6-5-16(10-26)7-20(21)25)27-14-28-23(15)32-19-8-17-11-31-12-18(9-19)30(17)13-24(2,3)4/h5-7,14,17-19H,8-9,11-13H2,1-4H3,(H,27,28,29)/t17-,18-/m1/s1.
What are the key properties of 3-chloro-4-[[6-[[(1R,5R)-9-(2,2-dimethylpropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile?
3-chloro-4-[[6-[[(1R,5R)-9-(2,2-dimethylpropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 455.99 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[6-[[(1R,5R)-9-(2,2-dimethylpropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 160704051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).