2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(oxetan-3-yloxymethyl)pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3R)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3S)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[(2S)-oxolan-2-yl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[(2R)-oxolan-2-yl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(oxolan-2-yl)pyrimidine-2,4-diamine;methyl (1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-sulfonate

C162H244F3N49O26S7 — CID 160783668

IUPAC2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(oxetan-3-yloxymethyl)pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3R)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3S)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[(2S)-oxolan-2-yl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[(2R)-oxolan-2-yl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(oxolan-2-yl)pyrimidine-2,4-diamine;methyl (1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-sulfonate
SMILESCCS(=O)(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(COC3COC3)c(F)c(Nc3cc(C)[nH]n3)n1)C2.CCS(=O)(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(CO[C@@H]3CCOC3)c(F)c(Nc3cc(C)[nH]n3)n1)C2.CCS(=O)(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(CO[C@H]3CCOC3)c(F)c(Nc3cc(C)[nH]n3)n1)C2.CCS(=O)(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(Nc3cc(C)[nH]n3)cc(C3CCCO3)n1)C2.CCS(=O)(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(Nc3cc(C)[nH]n3)cc([C@@H]3CCCO3)n1)C2.CCS(=O)(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(Nc3cc(C)[nH]n3)cc([C@H]3CCCO3)n1)C2.COS(=O)(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(Nc3cc(C)[nH]n3)cc(O[C@@H]3CCOC3)n1)C2
InChIInChI=1S/2C24H36FN7O4S.C23H34FN7O4S.3C23H35N7O3S.C22H33N7O5S/c2*1-4-37(33,34)32-16-6-5-7-17(32)12-18(11-16)31(3)24-26-20(14-36-19-8-9-35-13-19)22(25)23(28-24)27-21-10-15(2)29-30-21;1-4-36(32,33)31-15-6-5-7-16(31)10-17(9-15)30(3)23-25-19(13-35-18-11-34-12-18)21(24)22(27-23)26-20-8-14(2)28-29-20;3*1-4-34(31,32)30-16-7-5-8-17(30)13-18(12-16)29(3)23-24-19(20-9-6-10-33-20)14-21(26-23)25-22-11-15(2)27-28-22;1-14-9-20(27-26-14)23-19-12-21(34-18-7-8-33-13-18)25-22(24-19)28(2)17-10-15-5-4-6-16(11-17)29(15)35(30,31)32-3/h2*10,16-19H,4-9,11-14H2,1-3H3,(H2,26,27,28,29,30);8,15-18H,4-7,9-13H2,1-3H3,(H2,25,26,27,28,29);3*11,14,16-18,20H,4-10,12-13H2,1-3H3,(H2,24,25,26,27,28);9,12,15-18H,4-8,10-11,13H2,1-3H3,(H2,23,24,25,26,27)/t2*16-,17+,18?,19-;15-,16+,17?;16-,17+,18?,20?;2*16-,17+,18?,20-;15-,16+,17?,18-/m10..101/s1
InChIKeySAXMICLEVZORIU-LXAHOCHASA-N
MW3575.51 g/mol
LogP20.17
Rot. Bonds56

About 2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(oxetan-3-yloxymethyl)pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3R)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3S)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[(2S)-oxolan-2-yl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[(2R)-oxolan-2-yl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(oxolan-2-yl)pyrimidine-2,4-diamine;methyl (1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-sulfonate

2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(oxetan-3-yloxymethyl)pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3R)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3S)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[(2S)-oxolan-2-yl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[(2R)-oxolan-2-yl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(oxolan-2-yl)pyrimidine-2,4-diamine;methyl (1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-sulfonate (PubChem CID 160783668) has the molecular formula C162H244F3N49O26S7 and a molecular weight of 3575.51 g/mol. Its IUPAC name is 2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(oxetan-3-yloxymethyl)pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3R)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3S)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[(2S)-oxolan-2-yl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[(2R)-oxolan-2-yl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(oxolan-2-yl)pyrimidine-2,4-diamine;methyl (1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-sulfonate.

Molecular Properties

Compound Name2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(oxetan-3-yloxymethyl)pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3R)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3S)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[(2S)-oxolan-2-yl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[(2R)-oxolan-2-yl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(oxolan-2-yl)pyrimidine-2,4-diamine;methyl (1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-sulfonate
PubChem CID160783668
Molecular FormulaC162H244F3N49O26S7
Molecular Weight3575.51 g/mol
Exact Mass3572.73
IUPAC Name2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(oxetan-3-yloxymethyl)pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3R)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3S)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[(2S)-oxolan-2-yl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[(2R)-oxolan-2-yl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(oxolan-2-yl)pyrimidine-2,4-diamine;methyl (1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-sulfonate
SMILESCCS(=O)(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(COC3COC3)c(F)c(Nc3cc(C)[nH]n3)n1)C2.CCS(=O)(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(CO[C@@H]3CCOC3)c(F)c(Nc3cc(C)[nH]n3)n1)C2.CCS(=O)(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(CO[C@H]3CCOC3)c(F)c(Nc3cc(C)[nH]n3)n1)C2.CCS(=O)(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(Nc3cc(C)[nH]n3)cc(C3CCCO3)n1)C2.CCS(=O)(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(Nc3cc(C)[nH]n3)cc([C@@H]3CCCO3)n1)C2.CCS(=O)(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(Nc3cc(C)[nH]n3)cc([C@H]3CCCO3)n1)C2.COS(=O)(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(Nc3cc(C)[nH]n3)cc(O[C@@H]3CCOC3)n1)C2
InChIInChI=1S/2C24H36FN7O4S.C23H34FN7O4S.3C23H35N7O3S.C22H33N7O5S/c2*1-4-37(33,34)32-16-6-5-7-17(32)12-18(11-16)31(3)24-26-20(14-36-19-8-9-35-13-19)22(25)23(28-24)27-21-10-15(2)29-30-21;1-4-36(32,33)31-15-6-5-7-16(31)10-17(9-15)30(3)23-25-19(13-35-18-11-34-12-18)21(24)22(27-23)26-20-8-14(2)28-29-20;3*1-4-34(31,32)30-16-7-5-8-17(30)13-18(12-16)29(3)23-24-19(20-9-6-10-33-20)14-21(26-23)25-22-11-15(2)27-28-22;1-14-9-20(27-26-14)23-19-12-21(34-18-7-8-33-13-18)25-22(24-19)28(2)17-10-15-5-4-6-16(11-17)29(15)35(30,31)32-3/h2*10,16-19H,4-9,11-14H2,1-3H3,(H2,26,27,28,29,30);8,15-18H,4-7,9-13H2,1-3H3,(H2,25,26,27,28,29);3*11,14,16-18,20H,4-10,12-13H2,1-3H3,(H2,24,25,26,27,28);9,12,15-18H,4-8,10-11,13H2,1-3H3,(H2,23,24,25,26,27)/t2*16-,17+,18?,19-;15-,16+,17?;16-,17+,18?,20?;2*16-,17+,18?,20-;15-,16+,17?,18-/m10..101/s1
InChIKeySAXMICLEVZORIU-LXAHOCHASA-N
XLogP20.17
TPSA860.53 Ų
H-Bond Donors14
H-Bond Acceptors61
Rotatable Bonds56
Heavy Atoms247
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003575.51
LogP ≤ 520.17
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1061

Analyze 2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(oxetan-3-yloxymethyl)pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3R)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3S)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[(2S)-oxolan-2-yl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[(2R)-oxolan-2-yl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(oxolan-2-yl)pyrimidine-2,4-diamine;methyl (1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-sulfonate with MolForge

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Launch Full Analysis

Related Compounds

2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3S)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine
CID 155229972
2-N-[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3R)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine
CID 155229932
N-ethyl-2-[(1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]acetamide
CID 155245956
[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol;[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl butanoate;methane
CID 163556096
tert-butyl 3-[[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-6-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate
CID 155230012
(1S,5R)-N-[4-chloro-6-(oxetan-3-yloxy)pyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 155229974
6-(2,3-dihydrofuran-5-yl)-2-N-[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 155229951
(Z)-3-amino-N'-[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-6-(oxolan-2-yl)pyrimidin-4-yl]but-2-enimidamide
CID 155244979
[2-[[(1S,5R)-9-azatricyclo[3.3.1.03,9]nonan-7-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol
CID 138605599
(1R,3S,5S)-1-tert-butyl-3-[[5-fluoro-4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 138584348
2-[(1R,5S)-3-[[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]-N-ethylacetamide
CID 155245949
1-[[(1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-(oxetan-3-yl)pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile
CID 146646412

Frequently Asked Questions

What is the IUPAC name of 2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(oxetan-3-yloxymethyl)pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3R)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3S)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[(2S)-oxolan-2-yl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[(2R)-oxolan-2-yl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(oxolan-2-yl)pyrimidine-2,4-diamine;methyl (1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-sulfonate?
The IUPAC name of 2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(oxetan-3-yloxymethyl)pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3R)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3S)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[(2S)-oxolan-2-yl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[(2R)-oxolan-2-yl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(oxolan-2-yl)pyrimidine-2,4-diamine;methyl (1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-sulfonate (CID 160783668) is 2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(oxetan-3-yloxymethyl)pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3R)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3S)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[(2S)-oxolan-2-yl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[(2R)-oxolan-2-yl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(oxolan-2-yl)pyrimidine-2,4-diamine;methyl (1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-sulfonate.
What is the SMILES notation for 2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(oxetan-3-yloxymethyl)pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3R)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3S)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[(2S)-oxolan-2-yl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[(2R)-oxolan-2-yl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(oxolan-2-yl)pyrimidine-2,4-diamine;methyl (1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-sulfonate?
The canonical SMILES for 2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(oxetan-3-yloxymethyl)pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3R)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3S)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[(2S)-oxolan-2-yl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[(2R)-oxolan-2-yl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(oxolan-2-yl)pyrimidine-2,4-diamine;methyl (1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-sulfonate is CCS(=O)(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(COC3COC3)c(F)c(Nc3cc(C)[nH]n3)n1)C2.CCS(=O)(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(CO[C@@H]3CCOC3)c(F)c(Nc3cc(C)[nH]n3)n1)C2.CCS(=O)(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(CO[C@H]3CCOC3)c(F)c(Nc3cc(C)[nH]n3)n1)C2.CCS(=O)(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(Nc3cc(C)[nH]n3)cc(C3CCCO3)n1)C2.CCS(=O)(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(Nc3cc(C)[nH]n3)cc([C@@H]3CCCO3)n1)C2.CCS(=O)(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(Nc3cc(C)[nH]n3)cc([C@H]3CCCO3)n1)C2.COS(=O)(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(Nc3cc(C)[nH]n3)cc(O[C@@H]3CCOC3)n1)C2.
What is the InChIKey of 2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(oxetan-3-yloxymethyl)pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3R)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3S)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[(2S)-oxolan-2-yl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[(2R)-oxolan-2-yl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(oxolan-2-yl)pyrimidine-2,4-diamine;methyl (1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-sulfonate?
The InChIKey is SAXMICLEVZORIU-LXAHOCHASA-N. The full InChI is InChI=1S/2C24H36FN7O4S.C23H34FN7O4S.3C23H35N7O3S.C22H33N7O5S/c2*1-4-37(33,34)32-16-6-5-7-17(32)12-18(11-16)31(3)24-26-20(14-36-19-8-9-35-13-19)22(25)23(28-24)27-21-10-15(2)29-30-21;1-4-36(32,33)31-15-6-5-7-16(31)10-17(9-15)30(3)23-25-19(13-35-18-11-34-12-18)21(24)22(27-23)26-20-8-14(2)28-29-20;3*1-4-34(31,32)30-16-7-5-8-17(30)13-18(12-16)29(3)23-24-19(20-9-6-10-33-20)14-21(26-23)25-22-11-15(2)27-28-22;1-14-9-20(27-26-14)23-19-12-21(34-18-7-8-33-13-18)25-22(24-19)28(2)17-10-15-5-4-6-16(11-17)29(15)35(30,31)32-3/h2*10,16-19H,4-9,11-14H2,1-3H3,(H2,26,27,28,29,30);8,15-18H,4-7,9-13H2,1-3H3,(H2,25,26,27,28,29);3*11,14,16-18,20H,4-10,12-13H2,1-3H3,(H2,24,25,26,27,28);9,12,15-18H,4-8,10-11,13H2,1-3H3,(H2,23,24,25,26,27)/t2*16-,17+,18?,19-;15-,16+,17?;16-,17+,18?,20?;2*16-,17+,18?,20-;15-,16+,17?,18-/m10..101/s1.
What are the key properties of 2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(oxetan-3-yloxymethyl)pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3R)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3S)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[(2S)-oxolan-2-yl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[(2R)-oxolan-2-yl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(oxolan-2-yl)pyrimidine-2,4-diamine;methyl (1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-sulfonate?
2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(oxetan-3-yloxymethyl)pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3R)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3S)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[(2S)-oxolan-2-yl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[(2R)-oxolan-2-yl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(oxolan-2-yl)pyrimidine-2,4-diamine;methyl (1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-sulfonate has a molecular weight of 3575.51 g/mol, XLogP of 20.17, 56 rotatable bonds, 14 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(oxetan-3-yloxymethyl)pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3R)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3S)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[(2S)-oxolan-2-yl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[(2R)-oxolan-2-yl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(oxolan-2-yl)pyrimidine-2,4-diamine;methyl (1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-sulfonate is sourced from PubChem (CID 160783668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).