6-(8-azabicyclo[3.2.1]octan-3-yloxy)-N-(2-fluoro-4-methylphenyl)-5-methanimidoylpyrimidin-4-amine;sulfur dioxide

C19H22FN5O3S — CID 161116858

IUPAC6-(8-azabicyclo[3.2.1]octan-3-yloxy)-N-(2-fluoro-4-methylphenyl)-5-methanimidoylpyrimidin-4-amine;sulfur dioxide
SMILESO=S=O.[H]/N=C/c1c(Nc2ccc(C)cc2F)ncnc1OC1CC2CCC(C1)N2
InChIInChI=1S/C19H22FN5O.O2S/c1-11-2-5-17(16(20)6-11)25-18-15(9-21)19(23-10-22-18)26-14-7-12-3-4-13(8-14)24-12;1-3-2/h2,5-6,9-10,12-14,21,24H,3-4,7-8H2,1H3,(H,22,23,25);/b21-9+;
InChIKeyUKKVREPTRVVKGN-CSFJJMQLSA-N
MW419.48 g/mol
LogP2.66
Rot. Bonds5

About 6-(8-azabicyclo[3.2.1]octan-3-yloxy)-N-(2-fluoro-4-methylphenyl)-5-methanimidoylpyrimidin-4-amine;sulfur dioxide

6-(8-azabicyclo[3.2.1]octan-3-yloxy)-N-(2-fluoro-4-methylphenyl)-5-methanimidoylpyrimidin-4-amine;sulfur dioxide (PubChem CID 161116858) has the molecular formula C19H22FN5O3S and a molecular weight of 419.48 g/mol. Its IUPAC name is 6-(8-azabicyclo[3.2.1]octan-3-yloxy)-N-(2-fluoro-4-methylphenyl)-5-methanimidoylpyrimidin-4-amine;sulfur dioxide.

Molecular Properties

Compound Name6-(8-azabicyclo[3.2.1]octan-3-yloxy)-N-(2-fluoro-4-methylphenyl)-5-methanimidoylpyrimidin-4-amine;sulfur dioxide
PubChem CID161116858
Molecular FormulaC19H22FN5O3S
Molecular Weight419.48 g/mol
Exact Mass419.14
IUPAC Name6-(8-azabicyclo[3.2.1]octan-3-yloxy)-N-(2-fluoro-4-methylphenyl)-5-methanimidoylpyrimidin-4-amine;sulfur dioxide
SMILESO=S=O.[H]/N=C/c1c(Nc2ccc(C)cc2F)ncnc1OC1CC2CCC(C1)N2
InChIInChI=1S/C19H22FN5O.O2S/c1-11-2-5-17(16(20)6-11)25-18-15(9-21)19(23-10-22-18)26-14-7-12-3-4-13(8-14)24-12;1-3-2/h2,5-6,9-10,12-14,21,24H,3-4,7-8H2,1H3,(H,22,23,25);/b21-9+;
InChIKeyUKKVREPTRVVKGN-CSFJJMQLSA-N
XLogP2.66
TPSA117.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-fluoro-4-methylphenyl)-5-methanimidoyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine
CID 58338105
tert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methanimidoylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 90377128
N-(2,5-difluorophenyl)-5-methanimidoyl-6-(1-methylpiperidin-4-yl)oxypyrimidin-4-amine
CID 142990335
N-(aminomethylidene)-N'-[4-[[6-(8-azabicyclo[3.2.1]octan-3-yloxy)-5-methylpyrimidin-4-yl]amino]-3-fluorophenyl]methanimidamide;methylcyclopropane
CID 159532157
propan-2-yl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;sulfur dioxide
CID 162046948
N-(2-chloro-4-methylphenyl)-5-methyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine
CID 58414844
2,2-dimethylpropyl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;sulfur dioxide
CID 157308426
cyclobutyl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58414548
1,3-difluoropropan-2-yl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58414705
1,3-difluoropropan-2-yl 7-[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58414867
N-(2-fluoro-4-methylphenyl)-5-methyl-6-[[9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyrimidin-4-amine
CID 58415007
6-[[(5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methoxypyrimidin-4-amine
CID 58414724

Frequently Asked Questions

What is the IUPAC name of 6-(8-azabicyclo[3.2.1]octan-3-yloxy)-N-(2-fluoro-4-methylphenyl)-5-methanimidoylpyrimidin-4-amine;sulfur dioxide?
The IUPAC name of 6-(8-azabicyclo[3.2.1]octan-3-yloxy)-N-(2-fluoro-4-methylphenyl)-5-methanimidoylpyrimidin-4-amine;sulfur dioxide (CID 161116858) is 6-(8-azabicyclo[3.2.1]octan-3-yloxy)-N-(2-fluoro-4-methylphenyl)-5-methanimidoylpyrimidin-4-amine;sulfur dioxide.
What is the SMILES notation for 6-(8-azabicyclo[3.2.1]octan-3-yloxy)-N-(2-fluoro-4-methylphenyl)-5-methanimidoylpyrimidin-4-amine;sulfur dioxide?
The canonical SMILES for 6-(8-azabicyclo[3.2.1]octan-3-yloxy)-N-(2-fluoro-4-methylphenyl)-5-methanimidoylpyrimidin-4-amine;sulfur dioxide is O=S=O.[H]/N=C/c1c(Nc2ccc(C)cc2F)ncnc1OC1CC2CCC(C1)N2.
What is the InChIKey of 6-(8-azabicyclo[3.2.1]octan-3-yloxy)-N-(2-fluoro-4-methylphenyl)-5-methanimidoylpyrimidin-4-amine;sulfur dioxide?
The InChIKey is UKKVREPTRVVKGN-CSFJJMQLSA-N. The full InChI is InChI=1S/C19H22FN5O.O2S/c1-11-2-5-17(16(20)6-11)25-18-15(9-21)19(23-10-22-18)26-14-7-12-3-4-13(8-14)24-12;1-3-2/h2,5-6,9-10,12-14,21,24H,3-4,7-8H2,1H3,(H,22,23,25);/b21-9+;.
What are the key properties of 6-(8-azabicyclo[3.2.1]octan-3-yloxy)-N-(2-fluoro-4-methylphenyl)-5-methanimidoylpyrimidin-4-amine;sulfur dioxide?
6-(8-azabicyclo[3.2.1]octan-3-yloxy)-N-(2-fluoro-4-methylphenyl)-5-methanimidoylpyrimidin-4-amine;sulfur dioxide has a molecular weight of 419.48 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(8-azabicyclo[3.2.1]octan-3-yloxy)-N-(2-fluoro-4-methylphenyl)-5-methanimidoylpyrimidin-4-amine;sulfur dioxide is sourced from PubChem (CID 161116858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).