4-(8-azabicyclo[3.2.1]octan-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;cyclopropanesulfonyl chloride;4-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine

C46H51ClF2N8O10S4 — CID 159762068

IUPAC4-(8-azabicyclo[3.2.1]octan-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;cyclopropanesulfonyl chloride;4-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine
SMILESCS(=O)(=O)c1ccc(-n2ccc3c(OC4CC5CCC(C4)N5)ncnc32)c(F)c1.CS(=O)(=O)c1ccc(-n2ccc3c(OC4CC5CCC(C4)N5S(=O)(=O)C4CC4)ncnc32)c(F)c1.O=S(=O)(Cl)C1CC1
InChIInChI=1S/C23H25FN4O5S2.C20H21FN4O3S.C3H5ClO2S/c1-34(29,30)18-6-7-21(20(24)12-18)27-9-8-19-22(27)25-13-26-23(19)33-16-10-14-2-3-15(11-16)28(14)35(31,32)17-4-5-17;1-29(26,27)15-4-5-18(17(21)10-15)25-7-6-16-19(25)22-11-23-20(16)28-14-8-12-2-3-13(9-14)24-12;4-7(5,6)3-1-2-3/h6-9,12-17H,2-5,10-11H2,1H3;4-7,10-14,24H,2-3,8-9H2,1H3;3H,1-2H2
InChIKeyNFADYIJYMHXHBN-UHFFFAOYSA-N
MW1077.68 g/mol
LogP6.17
Rot. Bonds11

About 4-(8-azabicyclo[3.2.1]octan-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;cyclopropanesulfonyl chloride;4-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine

4-(8-azabicyclo[3.2.1]octan-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;cyclopropanesulfonyl chloride;4-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine (PubChem CID 159762068) has the molecular formula C46H51ClF2N8O10S4 and a molecular weight of 1077.68 g/mol. Its IUPAC name is 4-(8-azabicyclo[3.2.1]octan-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;cyclopropanesulfonyl chloride;4-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(8-azabicyclo[3.2.1]octan-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;cyclopropanesulfonyl chloride;4-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine
PubChem CID159762068
Molecular FormulaC46H51ClF2N8O10S4
Molecular Weight1077.68 g/mol
Exact Mass1076.23
IUPAC Name4-(8-azabicyclo[3.2.1]octan-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;cyclopropanesulfonyl chloride;4-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine
SMILESCS(=O)(=O)c1ccc(-n2ccc3c(OC4CC5CCC(C4)N5)ncnc32)c(F)c1.CS(=O)(=O)c1ccc(-n2ccc3c(OC4CC5CCC(C4)N5S(=O)(=O)C4CC4)ncnc32)c(F)c1.O=S(=O)(Cl)C1CC1
InChIInChI=1S/C23H25FN4O5S2.C20H21FN4O3S.C3H5ClO2S/c1-34(29,30)18-6-7-21(20(24)12-18)27-9-8-19-22(27)25-13-26-23(19)33-16-10-14-2-3-15(11-16)28(14)35(31,32)17-4-5-17;1-29(26,27)15-4-5-18(17(21)10-15)25-7-6-16-19(25)22-11-23-20(16)28-14-8-12-2-3-13(9-14)24-12;4-7(5,6)3-1-2-3/h6-9,12-17H,2-5,10-11H2,1H3;4-7,10-14,24H,2-3,8-9H2,1H3;3H,1-2H2
InChIKeyNFADYIJYMHXHBN-UHFFFAOYSA-N
XLogP6.17
TPSA231.71 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.68
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Analyze 4-(8-azabicyclo[3.2.1]octan-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;cyclopropanesulfonyl chloride;4-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine with MolForge

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Related Compounds

4-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine
CID 44820163
4-(8-Azabicyclo[3.2.1]oct-6-en-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine
CID 58338081
4-(8-Azabicyclo[3.2.1]octan-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine
CID 58338089
4-[(8-Cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine
CID 58338102
7-(2-Fluoro-4-methylsulfonylphenyl)-4-[[8-(1-methoxyprop-1-enyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrrolo[2,3-d]pyrimidine
CID 89757263
4-[[(5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine
CID 89757291
tert-butyl (1S,5S)-3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;4-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;2,2-difluoro-1-[(1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one;propan-2-yl (1S,5S)-3-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[7-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 159469629
(E)-cyclopropyl-ethylidene-[(1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-lambda4-sulfane
CID 163617782
4-(8-Azabicyclo[3.2.1]oct-6-en-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;(2,5-dioxopyrrolidin-1-yl) (1-methylcyclopropyl) carbonate;(1-methylcyclopropyl) 3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 157474690
bis(6-(8-azabicyclo[3.2.1]octan-3-yloxy)-N-(2-fluoro-4-methylphenyl)-5-methanimidoylpyrimidin-4-amine);tert-butyl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;N-(2-fluoro-4-methylphenyl)-5-methanimidoyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine;methane;(1-methylcyclopropyl) 3-[6-(2-fluoro-4-methylanilino)-5-methanimidoylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) 7-[6-(2-fluoro-4-methylanilino)-5-methanimidoylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;bis(propan-2-yl 3-[6-(2-fluoro-4-methylanilino)-5-methanimidoylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate);propan-2-yl 7-[6-(2-fluoro-4-methylanilino)-5-methanimidoylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;octakis(sulfur dioxide)
CID 157592731
cyclobutyl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;4-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;1-[(1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2-dimethylpropan-1-one;(1-methylcyclobutyl) (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (1S,5S)-3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 157602412
4-(8-Azabicyclo[3.2.1]octan-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;tert-butyl 3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl carbonochloridate;propan-2-yl 3-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 157771543

Frequently Asked Questions

What is the IUPAC name of 4-(8-azabicyclo[3.2.1]octan-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;cyclopropanesulfonyl chloride;4-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-(8-azabicyclo[3.2.1]octan-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;cyclopropanesulfonyl chloride;4-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine (CID 159762068) is 4-(8-azabicyclo[3.2.1]octan-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;cyclopropanesulfonyl chloride;4-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(8-azabicyclo[3.2.1]octan-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;cyclopropanesulfonyl chloride;4-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(8-azabicyclo[3.2.1]octan-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;cyclopropanesulfonyl chloride;4-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine is CS(=O)(=O)c1ccc(-n2ccc3c(OC4CC5CCC(C4)N5)ncnc32)c(F)c1.CS(=O)(=O)c1ccc(-n2ccc3c(OC4CC5CCC(C4)N5S(=O)(=O)C4CC4)ncnc32)c(F)c1.O=S(=O)(Cl)C1CC1.
What is the InChIKey of 4-(8-azabicyclo[3.2.1]octan-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;cyclopropanesulfonyl chloride;4-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine?
The InChIKey is NFADYIJYMHXHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O5S2.C20H21FN4O3S.C3H5ClO2S/c1-34(29,30)18-6-7-21(20(24)12-18)27-9-8-19-22(27)25-13-26-23(19)33-16-10-14-2-3-15(11-16)28(14)35(31,32)17-4-5-17;1-29(26,27)15-4-5-18(17(21)10-15)25-7-6-16-19(25)22-11-23-20(16)28-14-8-12-2-3-13(9-14)24-12;4-7(5,6)3-1-2-3/h6-9,12-17H,2-5,10-11H2,1H3;4-7,10-14,24H,2-3,8-9H2,1H3;3H,1-2H2.
What are the key properties of 4-(8-azabicyclo[3.2.1]octan-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;cyclopropanesulfonyl chloride;4-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine?
4-(8-azabicyclo[3.2.1]octan-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;cyclopropanesulfonyl chloride;4-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine has a molecular weight of 1077.68 g/mol, XLogP of 6.17, 11 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-azabicyclo[3.2.1]octan-3-yloxy)-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine;cyclopropanesulfonyl chloride;4-[(8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 159762068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).