About 4-(1,3-benzothiazol-2-yl)-1-[(2E)-2-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethylidene]-1,8-diazaspiro[4.5]decan-8-yl]butan-1-one;3,5-diamino-6-chloro-N-[8-[4-[4-(dimethylamino)-7H-pyrrolo[3,2-d]pyrimidin-6-yl]butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(2-oxo-1,3-dihydroindol-3-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
4-(1,3-benzothiazol-2-yl)-1-[(2E)-2-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethylidene]-1,8-diazaspiro[4.5]decan-8-yl]butan-1-one;3,5-diamino-6-chloro-N-[8-[4-[4-(dimethylamino)-7H-pyrrolo[3,2-d]pyrimidin-6-yl]butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(2-oxo-1,3-dihydroindol-3-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 161251074) has the molecular formula C124H150Cl5N47O17S3
and a molecular weight of 2844.34 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-1-[(2E)-2-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethylidene]-1,8-diazaspiro[4.5]decan-8-yl]butan-1-one;3,5-diamino-6-chloro-N-[8-[4-[4-(dimethylamino)-7H-pyrrolo[3,2-d]pyrimidin-6-yl]butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(2-oxo-1,3-dihydroindol-3-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.
Frequently Asked Questions
What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-[(2E)-2-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethylidene]-1,8-diazaspiro[4.5]decan-8-yl]butan-1-one;3,5-diamino-6-chloro-N-[8-[4-[4-(dimethylamino)-7H-pyrrolo[3,2-d]pyrimidin-6-yl]butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(2-oxo-1,3-dihydroindol-3-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-[(2E)-2-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethylidene]-1,8-diazaspiro[4.5]decan-8-yl]butan-1-one;3,5-diamino-6-chloro-N-[8-[4-[4-(dimethylamino)-7H-pyrrolo[3,2-d]pyrimidin-6-yl]butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(2-oxo-1,3-dihydroindol-3-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 161251074) is 4-(1,3-benzothiazol-2-yl)-1-[(2E)-2-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethylidene]-1,8-diazaspiro[4.5]decan-8-yl]butan-1-one;3,5-diamino-6-chloro-N-[8-[4-[4-(dimethylamino)-7H-pyrrolo[3,2-d]pyrimidin-6-yl]butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(2-oxo-1,3-dihydroindol-3-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-1-[(2E)-2-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethylidene]-1,8-diazaspiro[4.5]decan-8-yl]butan-1-one;3,5-diamino-6-chloro-N-[8-[4-[4-(dimethylamino)-7H-pyrrolo[3,2-d]pyrimidin-6-yl]butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(2-oxo-1,3-dihydroindol-3-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-1-[(2E)-2-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethylidene]-1,8-diazaspiro[4.5]decan-8-yl]butan-1-one;3,5-diamino-6-chloro-N-[8-[4-[4-(dimethylamino)-7H-pyrrolo[3,2-d]pyrimidin-6-yl]butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(2-oxo-1,3-dihydroindol-3-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)N1CCC2(CC1)CN=C(NC(=O)c1nc(Cl)c(N)nc1N)N2.CN(C)c1ncnc2c1N=C(CCCC(=O)N1CCC3(CC1)CN=C(NC(=O)c1nc(Cl)c(N)nc1N)N3)C2.CS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)N1CCC2(CC1)CN=C(NC(=O)c1nc(Cl)c(N)nc1N)N2.Nc1nc(N)c(C(=O)/C=C2\CCC3(CCN(C(=O)CCCc4nc5ccccc5s4)CC3)N2)nc1Cl.Nc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)CCCC4C(=O)Nc5ccccc54)CC3)N2)nc1Cl.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-1-[(2E)-2-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethylidene]-1,8-diazaspiro[4.5]decan-8-yl]butan-1-one;3,5-diamino-6-chloro-N-[8-[4-[4-(dimethylamino)-7H-pyrrolo[3,2-d]pyrimidin-6-yl]butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(2-oxo-1,3-dihydroindol-3-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The InChIKey is VBGVXTUIXJOYAA-MLXGUYJNSA-N. The full InChI is InChI=1S/C26H33ClN10O5S.C25H30ClN9O5S.C25H28ClN7O2S.C24H31ClN12O2.C24H28ClN9O3/c1-35(2)43(41,42)16-3-4-17-15(13-16)7-10-37(17)19(39)6-5-18(38)36-11-8-26(9-12-36)14-30-25(34-26)33-24(40)20-22(28)32-23(29)21(27)31-20;1-41(39,40)15-2-3-16-14(12-15)6-9-35(16)18(37)5-4-17(36)34-10-7-25(8-11-34)13-29-24(33-25)32-23(38)19-21(27)31-22(28)20(26)30-19;26-22-24(28)31-23(27)21(30-22)17(34)14-15-8-9-25(32-15)10-12-33(13-11-25)20(35)7-3-6-19-29-16-4-1-2-5-18(16)36-19;1-36(2)21-16-14(29-12-30-21)10-13(31-16)4-3-5-15(38)37-8-6-24(7-9-37)11-28-23(35-24)34-22(39)17-19(26)33-20(27)18(25)32-17;25-18-20(27)31-19(26)17(30-18)22(37)32-23-28-12-24(33-23)8-10-34(11-9-24)16(35)7-3-5-14-13-4-1-2-6-15(13)29-21(14)36/h3-4,13H,5-12,14H2,1-2H3,(H4,28,29,32)(H2,30,33,34,40);2-3,12H,4-11,13H2,1H3,(H4,27,28,31)(H2,29,32,33,38);1-2,4-5,14,32H,3,6-13H2,(H4,27,28,31);12H,3-11H2,1-2H3,(H4,26,27,33)(H2,28,34,35,39);1-2,4,6,14H,3,5,7-12H2,(H,29,36)(H4,26,27,31)(H2,28,32,33,37)/b;;15-14+;;.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-1-[(2E)-2-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethylidene]-1,8-diazaspiro[4.5]decan-8-yl]butan-1-one;3,5-diamino-6-chloro-N-[8-[4-[4-(dimethylamino)-7H-pyrrolo[3,2-d]pyrimidin-6-yl]butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(2-oxo-1,3-dihydroindol-3-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
4-(1,3-benzothiazol-2-yl)-1-[(2E)-2-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethylidene]-1,8-diazaspiro[4.5]decan-8-yl]butan-1-one;3,5-diamino-6-chloro-N-[8-[4-[4-(dimethylamino)-7H-pyrrolo[3,2-d]pyrimidin-6-yl]butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(2-oxo-1,3-dihydroindol-3-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 2844.34 g/mol, XLogP of 5.77, 28 rotatable bonds, 20 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-1-[(2E)-2-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethylidene]-1,8-diazaspiro[4.5]decan-8-yl]butan-1-one;3,5-diamino-6-chloro-N-[8-[4-[4-(dimethylamino)-7H-pyrrolo[3,2-d]pyrimidin-6-yl]butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-4-oxobutanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[4-(2-oxo-1,3-dihydroindol-3-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 161251074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).