2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[(3-fluoro-2-pyridinyl)methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate;4-(3-but-3-ynyldiazirin-3-yl)-1-[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]butan-2-one;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid;2-ethenyl-6-nitro-1H-benzimidazole;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

C188H202F6N58O22S6 — CID 159728707

IUPAC2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[(3-fluoro-2-pyridinyl)methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate;4-(3-but-3-ynyldiazirin-3-yl)-1-[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]butan-2-one;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid;2-ethenyl-6-nitro-1H-benzimidazole;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESC#CCCC1(CCC(=O)Cc2ccc3nc(CCN(CCc4nc5c(N(Cc6ncccc6F)C(=O)OC(C)(C)C)ncnc5s4)C(=O)OC(C)(C)C)[nH]c3c2)N=N1.C#CCCC1(CCC(=O)Cc2ccc3nc(CCNCCc4nc5c(NCc6ncccc6F)ncnc5s4)[nH]c3c2)N=N1.C#CCCC1(CCC(=O)O)N=N1.C=Cc1nc2ccc([N+](=O)[O-])cc2[nH]1.CC(C)(C)OC(=O)N(CCc1nc2ccc(N)cc2[nH]1)CCc1nc2c(N(Cc3ncccc3F)C(=O)OC(C)(C)C)ncnc2s1.CC(C)(C)OC(=O)N(CCc1nc2ccc([N+](=O)[O-])cc2[nH]1)CCc1nc2c(N(Cc3ncccc3F)C(=O)OC(C)(C)C)ncnc2s1.NCCc1nc2c(NCc3ncccc3F)ncnc2s1.O=[N+]([O-])c1ccc2nc(CCNCCc3nc4c(NCc5ncccc5F)ncnc4s3)[nH]c2c1
InChIInChI=1S/C41H47FN10O5S.C32H36FN9O6S.C32H38FN9O4S.C31H31FN10OS.C22H20FN9O2S.C13H13FN6S.C9H7N3O2.C8H10N2O2/c1-8-9-17-41(49-50-41)18-14-27(53)22-26-12-13-29-30(23-26)47-32(46-29)15-20-51(37(54)56-39(2,3)4)21-16-33-48-34-35(44-25-45-36(34)58-33)52(38(55)57-40(5,6)7)24-31-28(42)11-10-19-43-31;1-31(2,3)47-29(43)40(14-11-24-37-21-10-9-19(42(45)46)16-22(21)38-24)15-12-25-39-26-27(35-18-36-28(26)49-25)41(30(44)48-32(4,5)6)17-23-20(33)8-7-13-34-23;1-31(2,3)45-29(43)41(14-11-24-38-21-10-9-19(34)16-22(21)39-24)15-12-25-40-26-27(36-18-37-28(26)47-25)42(30(44)46-32(4,5)6)17-23-20(33)8-7-13-35-23;1-2-3-11-31(41-42-31)12-8-21(43)16-20-6-7-23-24(17-20)39-26(38-23)9-14-33-15-10-27-40-28-29(36-19-37-30(28)44-27)35-18-25-22(32)5-4-13-34-25;23-14-2-1-7-25-17(14)11-26-21-20-22(28-12-27-21)35-19(31-20)6-9-24-8-5-18-29-15-4-3-13(32(33)34)10-16(15)30-18;14-8-2-1-5-16-9(8)6-17-12-11-13(19-7-18-12)21-10(20-11)3-4-15;1-2-9-10-7-4-3-6(12(13)14)5-8(7)11-9;1-2-3-5-8(9-10-8)6-4-7(11)12/h1,10-13,19,23,25H,9,14-18,20-22,24H2,2-7H3,(H,46,47);7-10,13,16,18H,11-12,14-15,17H2,1-6H3,(H,37,38);7-10,13,16,18H,11-12,14-15,17,34H2,1-6H3,(H,38,39);1,4-7,13,17,19,33H,3,8-12,14-16,18H2,(H,38,39)(H,35,36,37);1-4,7,10,12,24H,5-6,8-9,11H2,(H,29,30)(H,26,27,28);1-2,5,7H,3-4,6,15H2,(H,17,18,19);2-5H,1H2,(H,10,11);1H,3-6H2,(H,11,12)
InChIKeyNAYRULPYRDUEMO-UHFFFAOYSA-N
MW3932.46 g/mol
LogP33.96
Rot. Bonds73

About 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[(3-fluoro-2-pyridinyl)methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate;4-(3-but-3-ynyldiazirin-3-yl)-1-[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]butan-2-one;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid;2-ethenyl-6-nitro-1H-benzimidazole;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[(3-fluoro-2-pyridinyl)methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate;4-(3-but-3-ynyldiazirin-3-yl)-1-[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]butan-2-one;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid;2-ethenyl-6-nitro-1H-benzimidazole;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (PubChem CID 159728707) has the molecular formula C188H202F6N58O22S6 and a molecular weight of 3932.46 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[(3-fluoro-2-pyridinyl)methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate;4-(3-but-3-ynyldiazirin-3-yl)-1-[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]butan-2-one;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid;2-ethenyl-6-nitro-1H-benzimidazole;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.

Molecular Properties

Compound Name2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[(3-fluoro-2-pyridinyl)methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate;4-(3-but-3-ynyldiazirin-3-yl)-1-[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]butan-2-one;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid;2-ethenyl-6-nitro-1H-benzimidazole;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
PubChem CID159728707
Molecular FormulaC188H202F6N58O22S6
Molecular Weight3932.46 g/mol
Exact Mass3929.47
IUPAC Name2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[(3-fluoro-2-pyridinyl)methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate;4-(3-but-3-ynyldiazirin-3-yl)-1-[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]butan-2-one;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid;2-ethenyl-6-nitro-1H-benzimidazole;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESC#CCCC1(CCC(=O)Cc2ccc3nc(CCN(CCc4nc5c(N(Cc6ncccc6F)C(=O)OC(C)(C)C)ncnc5s4)C(=O)OC(C)(C)C)[nH]c3c2)N=N1.C#CCCC1(CCC(=O)Cc2ccc3nc(CCNCCc4nc5c(NCc6ncccc6F)ncnc5s4)[nH]c3c2)N=N1.C#CCCC1(CCC(=O)O)N=N1.C=Cc1nc2ccc([N+](=O)[O-])cc2[nH]1.CC(C)(C)OC(=O)N(CCc1nc2ccc(N)cc2[nH]1)CCc1nc2c(N(Cc3ncccc3F)C(=O)OC(C)(C)C)ncnc2s1.CC(C)(C)OC(=O)N(CCc1nc2ccc([N+](=O)[O-])cc2[nH]1)CCc1nc2c(N(Cc3ncccc3F)C(=O)OC(C)(C)C)ncnc2s1.NCCc1nc2c(NCc3ncccc3F)ncnc2s1.O=[N+]([O-])c1ccc2nc(CCNCCc3nc4c(NCc5ncccc5F)ncnc4s3)[nH]c2c1
InChIInChI=1S/C41H47FN10O5S.C32H36FN9O6S.C32H38FN9O4S.C31H31FN10OS.C22H20FN9O2S.C13H13FN6S.C9H7N3O2.C8H10N2O2/c1-8-9-17-41(49-50-41)18-14-27(53)22-26-12-13-29-30(23-26)47-32(46-29)15-20-51(37(54)56-39(2,3)4)21-16-33-48-34-35(44-25-45-36(34)58-33)52(38(55)57-40(5,6)7)24-31-28(42)11-10-19-43-31;1-31(2,3)47-29(43)40(14-11-24-37-21-10-9-19(42(45)46)16-22(21)38-24)15-12-25-39-26-27(35-18-36-28(26)49-25)41(30(44)48-32(4,5)6)17-23-20(33)8-7-13-34-23;1-31(2,3)45-29(43)41(14-11-24-38-21-10-9-19(34)16-22(21)39-24)15-12-25-40-26-27(36-18-37-28(26)47-25)42(30(44)46-32(4,5)6)17-23-20(33)8-7-13-35-23;1-2-3-11-31(41-42-31)12-8-21(43)16-20-6-7-23-24(17-20)39-26(38-23)9-14-33-15-10-27-40-28-29(36-19-37-30(28)44-27)35-18-25-22(32)5-4-13-34-25;23-14-2-1-7-25-17(14)11-26-21-20-22(28-12-27-21)35-19(31-20)6-9-24-8-5-18-29-15-4-3-13(32(33)34)10-16(15)30-18;14-8-2-1-5-16-9(8)6-17-12-11-13(19-7-18-12)21-10(20-11)3-4-15;1-2-9-10-7-4-3-6(12(13)14)5-8(7)11-9;1-2-3-5-8(9-10-8)6-4-7(11)12/h1,10-13,19,23,25H,9,14-18,20-22,24H2,2-7H3,(H,46,47);7-10,13,16,18H,11-12,14-15,17H2,1-6H3,(H,37,38);7-10,13,16,18H,11-12,14-15,17,34H2,1-6H3,(H,38,39);1,4-7,13,17,19,33H,3,8-12,14-16,18H2,(H,38,39)(H,35,36,37);1-4,7,10,12,24H,5-6,8-9,11H2,(H,29,30)(H,26,27,28);1-2,5,7H,3-4,6,15H2,(H,17,18,19);2-5H,1H2,(H,10,11);1H,3-6H2,(H,11,12)
InChIKeyNAYRULPYRDUEMO-UHFFFAOYSA-N
XLogP33.96
TPSA1045.89 Ų
H-Bond Donors14
H-Bond Acceptors70
Rotatable Bonds73
Heavy Atoms280
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003932.46
LogP ≤ 533.96
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1070

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[(3-fluoro-2-pyridinyl)methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate;4-(3-but-3-ynyldiazirin-3-yl)-1-[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]butan-2-one;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid;2-ethenyl-6-nitro-1H-benzimidazole;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[(3-fluoro-2-pyridinyl)methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate;4-(3-but-3-ynyldiazirin-3-yl)-1-[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]butan-2-one;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid;2-ethenyl-6-nitro-1H-benzimidazole;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The IUPAC name of 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[(3-fluoro-2-pyridinyl)methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate;4-(3-but-3-ynyldiazirin-3-yl)-1-[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]butan-2-one;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid;2-ethenyl-6-nitro-1H-benzimidazole;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (CID 159728707) is 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[(3-fluoro-2-pyridinyl)methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate;4-(3-but-3-ynyldiazirin-3-yl)-1-[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]butan-2-one;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid;2-ethenyl-6-nitro-1H-benzimidazole;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.
What is the SMILES notation for 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[(3-fluoro-2-pyridinyl)methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate;4-(3-but-3-ynyldiazirin-3-yl)-1-[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]butan-2-one;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid;2-ethenyl-6-nitro-1H-benzimidazole;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The canonical SMILES for 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[(3-fluoro-2-pyridinyl)methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate;4-(3-but-3-ynyldiazirin-3-yl)-1-[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]butan-2-one;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid;2-ethenyl-6-nitro-1H-benzimidazole;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is C#CCCC1(CCC(=O)Cc2ccc3nc(CCN(CCc4nc5c(N(Cc6ncccc6F)C(=O)OC(C)(C)C)ncnc5s4)C(=O)OC(C)(C)C)[nH]c3c2)N=N1.C#CCCC1(CCC(=O)Cc2ccc3nc(CCNCCc4nc5c(NCc6ncccc6F)ncnc5s4)[nH]c3c2)N=N1.C#CCCC1(CCC(=O)O)N=N1.C=Cc1nc2ccc([N+](=O)[O-])cc2[nH]1.CC(C)(C)OC(=O)N(CCc1nc2ccc(N)cc2[nH]1)CCc1nc2c(N(Cc3ncccc3F)C(=O)OC(C)(C)C)ncnc2s1.CC(C)(C)OC(=O)N(CCc1nc2ccc([N+](=O)[O-])cc2[nH]1)CCc1nc2c(N(Cc3ncccc3F)C(=O)OC(C)(C)C)ncnc2s1.NCCc1nc2c(NCc3ncccc3F)ncnc2s1.O=[N+]([O-])c1ccc2nc(CCNCCc3nc4c(NCc5ncccc5F)ncnc4s3)[nH]c2c1.
What is the InChIKey of 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[(3-fluoro-2-pyridinyl)methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate;4-(3-but-3-ynyldiazirin-3-yl)-1-[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]butan-2-one;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid;2-ethenyl-6-nitro-1H-benzimidazole;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The InChIKey is NAYRULPYRDUEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47FN10O5S.C32H36FN9O6S.C32H38FN9O4S.C31H31FN10OS.C22H20FN9O2S.C13H13FN6S.C9H7N3O2.C8H10N2O2/c1-8-9-17-41(49-50-41)18-14-27(53)22-26-12-13-29-30(23-26)47-32(46-29)15-20-51(37(54)56-39(2,3)4)21-16-33-48-34-35(44-25-45-36(34)58-33)52(38(55)57-40(5,6)7)24-31-28(42)11-10-19-43-31;1-31(2,3)47-29(43)40(14-11-24-37-21-10-9-19(42(45)46)16-22(21)38-24)15-12-25-39-26-27(35-18-36-28(26)49-25)41(30(44)48-32(4,5)6)17-23-20(33)8-7-13-34-23;1-31(2,3)45-29(43)41(14-11-24-38-21-10-9-19(34)16-22(21)39-24)15-12-25-40-26-27(36-18-37-28(26)47-25)42(30(44)46-32(4,5)6)17-23-20(33)8-7-13-35-23;1-2-3-11-31(41-42-31)12-8-21(43)16-20-6-7-23-24(17-20)39-26(38-23)9-14-33-15-10-27-40-28-29(36-19-37-30(28)44-27)35-18-25-22(32)5-4-13-34-25;23-14-2-1-7-25-17(14)11-26-21-20-22(28-12-27-21)35-19(31-20)6-9-24-8-5-18-29-15-4-3-13(32(33)34)10-16(15)30-18;14-8-2-1-5-16-9(8)6-17-12-11-13(19-7-18-12)21-10(20-11)3-4-15;1-2-9-10-7-4-3-6(12(13)14)5-8(7)11-9;1-2-3-5-8(9-10-8)6-4-7(11)12/h1,10-13,19,23,25H,9,14-18,20-22,24H2,2-7H3,(H,46,47);7-10,13,16,18H,11-12,14-15,17H2,1-6H3,(H,37,38);7-10,13,16,18H,11-12,14-15,17,34H2,1-6H3,(H,38,39);1,4-7,13,17,19,33H,3,8-12,14-16,18H2,(H,38,39)(H,35,36,37);1-4,7,10,12,24H,5-6,8-9,11H2,(H,29,30)(H,26,27,28);1-2,5,7H,3-4,6,15H2,(H,17,18,19);2-5H,1H2,(H,10,11);1H,3-6H2,(H,11,12).
What are the key properties of 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[(3-fluoro-2-pyridinyl)methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate;4-(3-but-3-ynyldiazirin-3-yl)-1-[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]butan-2-one;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid;2-ethenyl-6-nitro-1H-benzimidazole;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[(3-fluoro-2-pyridinyl)methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate;4-(3-but-3-ynyldiazirin-3-yl)-1-[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]butan-2-one;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid;2-ethenyl-6-nitro-1H-benzimidazole;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine has a molecular weight of 3932.46 g/mol, XLogP of 33.96, 73 rotatable bonds, 14 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;tert-butyl N-[2-(6-amino-1H-benzimidazol-2-yl)ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate;tert-butyl N-[(3-fluoro-2-pyridinyl)methyl]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(6-nitro-1H-benzimidazol-2-yl)ethyl]amino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]carbamate;4-(3-but-3-ynyldiazirin-3-yl)-1-[2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethylamino]ethyl]-3H-benzimidazol-5-yl]butan-2-one;3-(3-but-3-ynyldiazirin-3-yl)propanoic acid;2-ethenyl-6-nitro-1H-benzimidazole;N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-nitro-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is sourced from PubChem (CID 159728707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).