N-(2-chloro-4-cyclopropylsulfonylphenyl)-6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-amine;N-(2-chloro-4-isocyanophenyl)-6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-amine;cyclobutyl 7-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methylpyrimidin-4-amine;4-[[6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-yl]amino]-3-fluorobenzonitrile;(1S,5S)-8-cyclopropylsulfonyl-3-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane

C138H163Cl2F3N26O26S8 — CID 160796099

IUPACN-(2-chloro-4-cyclopropylsulfonylphenyl)-6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-amine;N-(2-chloro-4-isocyanophenyl)-6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-amine;cyclobutyl 7-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methylpyrimidin-4-amine;4-[[6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-yl]amino]-3-fluorobenzonitrile;(1S,5S)-8-cyclopropylsulfonyl-3-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane
SMILESCc1c(Nc2ccc(C#N)cc2F)ncnc1OC1C[C@@H]2CC[C@@H](C1)N2S(=O)(=O)C1CC1.Cc1c(Nc2ccc(S(=O)(=O)C3CC3)cc2Cl)ncnc1OC1C[C@@H]2CC[C@@H](C1)N2S(=O)(=O)C1CC1.Cc1c(Nc2ccc(S(=O)(=O)C3CC3)cc2F)ncnc1OC1C[C@@H]2CC[C@@H](C1)N2S(=O)(=O)C1CC1.Cc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CC2COCC(C1)N2C(=O)OC1CCC1.Cc1ccc(Oc2ncnc(OC3C[C@@H]4CC[C@@H](C3)N4S(=O)(=O)C3CC3)c2C)c(C)n1.[C-]#[N+]c1ccc(Nc2ncnc(OC3C[C@@H]4CC[C@@H](C3)N4S(=O)(=O)C3CC3)c2C)c(Cl)c1
InChIInChI=1S/C24H29ClN4O5S2.C24H29FN4O6S.C24H29FN4O5S2.C22H24ClN5O3S.C22H24FN5O3S.C22H28N4O4S/c1-14-23(28-22-9-8-20(12-21(22)25)35(30,31)18-4-5-18)26-13-27-24(14)34-17-10-15-2-3-16(11-17)29(15)36(32,33)19-6-7-19;1-14-22(28-21-7-6-19(10-20(21)25)36(2,31)32)26-13-27-23(14)34-18-8-15-11-33-12-16(9-18)29(15)24(30)35-17-4-3-5-17;1-14-23(28-22-9-8-20(12-21(22)25)35(30,31)18-4-5-18)26-13-27-24(14)34-17-10-15-2-3-16(11-17)29(15)36(32,33)19-6-7-19;1-13-21(27-20-8-3-14(24-2)9-19(20)23)25-12-26-22(13)31-17-10-15-4-5-16(11-17)28(15)32(29,30)18-6-7-18;1-13-21(27-20-7-2-14(11-24)8-19(20)23)25-12-26-22(13)31-17-9-15-3-4-16(10-17)28(15)32(29,30)18-5-6-18;1-13-4-9-20(15(3)25-13)30-22-14(2)21(23-12-24-22)29-18-10-16-5-6-17(11-18)26(16)31(27,28)19-7-8-19/h8-9,12-13,15-19H,2-7,10-11H2,1H3,(H,26,27,28);6-7,10,13,15-18H,3-5,8-9,11-12H2,1-2H3,(H,26,27,28);8-9,12-13,15-19H,2-7,10-11H2,1H3,(H,26,27,28);3,8-9,12,15-18H,4-7,10-11H2,1H3,(H,25,26,27);2,7-8,12,15-18H,3-6,9-10H2,1H3,(H,25,26,27);4,9,12,16-19H,5-8,10-11H2,1-3H3/t15-,16-;;3*15-,16-;16-,17-/m0.0000/s1
InChIKeySCLRPDUSVLXQGS-PPGPPAHUSA-N
MW2986.41 g/mol
LogP22.29
Rot. Bonds40

About N-(2-chloro-4-cyclopropylsulfonylphenyl)-6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-amine;N-(2-chloro-4-isocyanophenyl)-6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-amine;cyclobutyl 7-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methylpyrimidin-4-amine;4-[[6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-yl]amino]-3-fluorobenzonitrile;(1S,5S)-8-cyclopropylsulfonyl-3-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane

N-(2-chloro-4-cyclopropylsulfonylphenyl)-6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-amine;N-(2-chloro-4-isocyanophenyl)-6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-amine;cyclobutyl 7-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methylpyrimidin-4-amine;4-[[6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-yl]amino]-3-fluorobenzonitrile;(1S,5S)-8-cyclopropylsulfonyl-3-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane (PubChem CID 160796099) has the molecular formula C138H163Cl2F3N26O26S8 and a molecular weight of 2986.41 g/mol. Its IUPAC name is N-(2-chloro-4-cyclopropylsulfonylphenyl)-6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-amine;N-(2-chloro-4-isocyanophenyl)-6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-amine;cyclobutyl 7-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methylpyrimidin-4-amine;4-[[6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-yl]amino]-3-fluorobenzonitrile;(1S,5S)-8-cyclopropylsulfonyl-3-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound NameN-(2-chloro-4-cyclopropylsulfonylphenyl)-6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-amine;N-(2-chloro-4-isocyanophenyl)-6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-amine;cyclobutyl 7-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methylpyrimidin-4-amine;4-[[6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-yl]amino]-3-fluorobenzonitrile;(1S,5S)-8-cyclopropylsulfonyl-3-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane
PubChem CID160796099
Molecular FormulaC138H163Cl2F3N26O26S8
Molecular Weight2986.41 g/mol
Exact Mass2982.93
IUPAC NameN-(2-chloro-4-cyclopropylsulfonylphenyl)-6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-amine;N-(2-chloro-4-isocyanophenyl)-6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-amine;cyclobutyl 7-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methylpyrimidin-4-amine;4-[[6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-yl]amino]-3-fluorobenzonitrile;(1S,5S)-8-cyclopropylsulfonyl-3-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane
SMILESCc1c(Nc2ccc(C#N)cc2F)ncnc1OC1C[C@@H]2CC[C@@H](C1)N2S(=O)(=O)C1CC1.Cc1c(Nc2ccc(S(=O)(=O)C3CC3)cc2Cl)ncnc1OC1C[C@@H]2CC[C@@H](C1)N2S(=O)(=O)C1CC1.Cc1c(Nc2ccc(S(=O)(=O)C3CC3)cc2F)ncnc1OC1C[C@@H]2CC[C@@H](C1)N2S(=O)(=O)C1CC1.Cc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CC2COCC(C1)N2C(=O)OC1CCC1.Cc1ccc(Oc2ncnc(OC3C[C@@H]4CC[C@@H](C3)N4S(=O)(=O)C3CC3)c2C)c(C)n1.[C-]#[N+]c1ccc(Nc2ncnc(OC3C[C@@H]4CC[C@@H](C3)N4S(=O)(=O)C3CC3)c2C)c(Cl)c1
InChIInChI=1S/C24H29ClN4O5S2.C24H29FN4O6S.C24H29FN4O5S2.C22H24ClN5O3S.C22H24FN5O3S.C22H28N4O4S/c1-14-23(28-22-9-8-20(12-21(22)25)35(30,31)18-4-5-18)26-13-27-24(14)34-17-10-15-2-3-16(11-17)29(15)36(32,33)19-6-7-19;1-14-22(28-21-7-6-19(10-20(21)25)36(2,31)32)26-13-27-23(14)34-18-8-15-11-33-12-16(9-18)29(15)24(30)35-17-4-3-5-17;1-14-23(28-22-9-8-20(12-21(22)25)35(30,31)18-4-5-18)26-13-27-24(14)34-17-10-15-2-3-16(11-17)29(15)36(32,33)19-6-7-19;1-13-21(27-20-8-3-14(24-2)9-19(20)23)25-12-26-22(13)31-17-10-15-4-5-16(11-17)28(15)32(29,30)18-6-7-18;1-13-21(27-20-7-2-14(11-24)8-19(20)23)25-12-26-22(13)31-17-9-15-3-4-16(10-17)28(15)32(29,30)18-5-6-18;1-13-4-9-20(15(3)25-13)30-22-14(2)21(23-12-24-22)29-18-10-16-5-6-17(11-18)26(16)31(27,28)19-7-8-19/h8-9,12-13,15-19H,2-7,10-11H2,1H3,(H,26,27,28);6-7,10,13,15-18H,3-5,8-9,11-12H2,1-2H3,(H,26,27,28);8-9,12-13,15-19H,2-7,10-11H2,1H3,(H,26,27,28);3,8-9,12,15-18H,4-7,10-11H2,1H3,(H,25,26,27);2,7-8,12,15-18H,3-6,9-10H2,1H3,(H,25,26,27);4,9,12,16-19H,5-8,10-11H2,1-3H3/t15-,16-;;3*15-,16-;16-,17-/m0.0000/s1
InChIKeySCLRPDUSVLXQGS-PPGPPAHUSA-N
XLogP22.29
TPSA648.57 Ų
H-Bond Donors5
H-Bond Acceptors45
Rotatable Bonds40
Heavy Atoms203
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002986.41
LogP ≤ 522.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

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

Analyze N-(2-chloro-4-cyclopropylsulfonylphenyl)-6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-amine;N-(2-chloro-4-isocyanophenyl)-6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-amine;cyclobutyl 7-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methylpyrimidin-4-amine;4-[[6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-yl]amino]-3-fluorobenzonitrile;(1S,5S)-8-cyclopropylsulfonyl-3-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-cyclopropylsulfonylphenyl)-6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-amine;N-(2-chloro-4-isocyanophenyl)-6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-amine;cyclobutyl 7-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methylpyrimidin-4-amine;4-[[6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-yl]amino]-3-fluorobenzonitrile;(1S,5S)-8-cyclopropylsulfonyl-3-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane?
The IUPAC name of N-(2-chloro-4-cyclopropylsulfonylphenyl)-6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-amine;N-(2-chloro-4-isocyanophenyl)-6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-amine;cyclobutyl 7-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methylpyrimidin-4-amine;4-[[6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-yl]amino]-3-fluorobenzonitrile;(1S,5S)-8-cyclopropylsulfonyl-3-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane (CID 160796099) is N-(2-chloro-4-cyclopropylsulfonylphenyl)-6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-amine;N-(2-chloro-4-isocyanophenyl)-6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-amine;cyclobutyl 7-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methylpyrimidin-4-amine;4-[[6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-yl]amino]-3-fluorobenzonitrile;(1S,5S)-8-cyclopropylsulfonyl-3-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for N-(2-chloro-4-cyclopropylsulfonylphenyl)-6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-amine;N-(2-chloro-4-isocyanophenyl)-6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-amine;cyclobutyl 7-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methylpyrimidin-4-amine;4-[[6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-yl]amino]-3-fluorobenzonitrile;(1S,5S)-8-cyclopropylsulfonyl-3-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane?
The canonical SMILES for N-(2-chloro-4-cyclopropylsulfonylphenyl)-6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-amine;N-(2-chloro-4-isocyanophenyl)-6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-amine;cyclobutyl 7-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methylpyrimidin-4-amine;4-[[6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-yl]amino]-3-fluorobenzonitrile;(1S,5S)-8-cyclopropylsulfonyl-3-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane is Cc1c(Nc2ccc(C#N)cc2F)ncnc1OC1C[C@@H]2CC[C@@H](C1)N2S(=O)(=O)C1CC1.Cc1c(Nc2ccc(S(=O)(=O)C3CC3)cc2Cl)ncnc1OC1C[C@@H]2CC[C@@H](C1)N2S(=O)(=O)C1CC1.Cc1c(Nc2ccc(S(=O)(=O)C3CC3)cc2F)ncnc1OC1C[C@@H]2CC[C@@H](C1)N2S(=O)(=O)C1CC1.Cc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CC2COCC(C1)N2C(=O)OC1CCC1.Cc1ccc(Oc2ncnc(OC3C[C@@H]4CC[C@@H](C3)N4S(=O)(=O)C3CC3)c2C)c(C)n1.[C-]#[N+]c1ccc(Nc2ncnc(OC3C[C@@H]4CC[C@@H](C3)N4S(=O)(=O)C3CC3)c2C)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-cyclopropylsulfonylphenyl)-6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-amine;N-(2-chloro-4-isocyanophenyl)-6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-amine;cyclobutyl 7-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methylpyrimidin-4-amine;4-[[6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-yl]amino]-3-fluorobenzonitrile;(1S,5S)-8-cyclopropylsulfonyl-3-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane?
The InChIKey is SCLRPDUSVLXQGS-PPGPPAHUSA-N. The full InChI is InChI=1S/C24H29ClN4O5S2.C24H29FN4O6S.C24H29FN4O5S2.C22H24ClN5O3S.C22H24FN5O3S.C22H28N4O4S/c1-14-23(28-22-9-8-20(12-21(22)25)35(30,31)18-4-5-18)26-13-27-24(14)34-17-10-15-2-3-16(11-17)29(15)36(32,33)19-6-7-19;1-14-22(28-21-7-6-19(10-20(21)25)36(2,31)32)26-13-27-23(14)34-18-8-15-11-33-12-16(9-18)29(15)24(30)35-17-4-3-5-17;1-14-23(28-22-9-8-20(12-21(22)25)35(30,31)18-4-5-18)26-13-27-24(14)34-17-10-15-2-3-16(11-17)29(15)36(32,33)19-6-7-19;1-13-21(27-20-8-3-14(24-2)9-19(20)23)25-12-26-22(13)31-17-10-15-4-5-16(11-17)28(15)32(29,30)18-6-7-18;1-13-21(27-20-7-2-14(11-24)8-19(20)23)25-12-26-22(13)31-17-9-15-3-4-16(10-17)28(15)32(29,30)18-5-6-18;1-13-4-9-20(15(3)25-13)30-22-14(2)21(23-12-24-22)29-18-10-16-5-6-17(11-18)26(16)31(27,28)19-7-8-19/h8-9,12-13,15-19H,2-7,10-11H2,1H3,(H,26,27,28);6-7,10,13,15-18H,3-5,8-9,11-12H2,1-2H3,(H,26,27,28);8-9,12-13,15-19H,2-7,10-11H2,1H3,(H,26,27,28);3,8-9,12,15-18H,4-7,10-11H2,1H3,(H,25,26,27);2,7-8,12,15-18H,3-6,9-10H2,1H3,(H,25,26,27);4,9,12,16-19H,5-8,10-11H2,1-3H3/t15-,16-;;3*15-,16-;16-,17-/m0.0000/s1.
What are the key properties of N-(2-chloro-4-cyclopropylsulfonylphenyl)-6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-amine;N-(2-chloro-4-isocyanophenyl)-6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-amine;cyclobutyl 7-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methylpyrimidin-4-amine;4-[[6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-yl]amino]-3-fluorobenzonitrile;(1S,5S)-8-cyclopropylsulfonyl-3-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane?
N-(2-chloro-4-cyclopropylsulfonylphenyl)-6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-amine;N-(2-chloro-4-isocyanophenyl)-6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-amine;cyclobutyl 7-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methylpyrimidin-4-amine;4-[[6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-yl]amino]-3-fluorobenzonitrile;(1S,5S)-8-cyclopropylsulfonyl-3-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane has a molecular weight of 2986.41 g/mol, XLogP of 22.29, 40 rotatable bonds, 5 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-cyclopropylsulfonylphenyl)-6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-amine;N-(2-chloro-4-isocyanophenyl)-6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-amine;cyclobutyl 7-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methylpyrimidin-4-amine;4-[[6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-yl]amino]-3-fluorobenzonitrile;(1S,5S)-8-cyclopropylsulfonyl-3-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 160796099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).