3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(1-methylbenzimidazol-5-yl)oxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylphenoxy)methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(1-methyl-2-oxo-4-pyridinyl)piperazin-1-yl]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(2-oxo-1H-pyridin-4-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide

C127H129Cl2N25O11S6 — CID 167706386

IUPAC3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(1-methylbenzimidazol-5-yl)oxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylphenoxy)methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(1-methyl-2-oxo-4-pyridinyl)piperazin-1-yl]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(2-oxo-1H-pyridin-4-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide
SMILESCS(=O)(=O)c1ccc(OCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)cc1.Cc1cc(C(=O)NCc2ccc3c(N)nccc3c2)sc1CN1CCN(c2cc[nH]c(=O)c2)CC1.Cc1cc(C(=O)NCc2ccc3c(N)nccc3c2)sc1CN1CCN(c2ccn(C)c(=O)c2)CC1.Cc1cc(C(=O)NCc2ccc3c(N)nccc3c2)sc1CN1CCN(c2cnn(C)c2)CC1.Cn1cnc2cc(OCc3sc(C(=O)CCc4ccc5c(N)nccc5c4)cc3Cl)ccc21
InChIInChI=1S/C27H30N6O2S.C26H28N6O2S.C25H21ClN4O2S.C25H29N7OS.C24H21ClN2O4S2/c1-18-13-23(27(35)30-16-19-3-4-22-20(14-19)5-7-29-26(22)28)36-24(18)17-32-9-11-33(12-10-32)21-6-8-31(2)25(34)15-21;1-17-12-22(26(34)30-15-18-2-3-21-19(13-18)4-6-29-25(21)27)35-23(17)16-31-8-10-32(11-9-31)20-5-7-28-24(33)14-20;1-30-14-29-20-11-17(4-6-21(20)30)32-13-24-19(26)12-23(33-24)22(31)7-3-15-2-5-18-16(10-15)8-9-28-25(18)27;1-17-11-22(25(33)28-13-18-3-4-21-19(12-18)5-6-27-24(21)26)34-23(17)16-31-7-9-32(10-8-31)20-14-29-30(2)15-20;1-33(29,30)18-6-4-17(5-7-18)31-14-23-20(25)13-22(32-23)21(28)9-3-15-2-8-19-16(12-15)10-11-27-24(19)26/h3-8,13-15H,9-12,16-17H2,1-2H3,(H2,28,29)(H,30,35);2-7,12-14H,8-11,15-16H2,1H3,(H2,27,29)(H,28,33)(H,30,34);2,4-6,8-12,14H,3,7,13H2,1H3,(H2,27,28);3-6,11-12,14-15H,7-10,13,16H2,1-2H3,(H2,26,27)(H,28,33);2,4-8,10-13H,3,9,14H2,1H3,(H2,26,27)
InChIKeyZDVFAZMWXWIWOE-UHFFFAOYSA-N
MW2444.90 g/mol
LogP20.58
Rot. Bonds33

About 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(1-methylbenzimidazol-5-yl)oxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylphenoxy)methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(1-methyl-2-oxo-4-pyridinyl)piperazin-1-yl]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(2-oxo-1H-pyridin-4-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide

3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(1-methylbenzimidazol-5-yl)oxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylphenoxy)methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(1-methyl-2-oxo-4-pyridinyl)piperazin-1-yl]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(2-oxo-1H-pyridin-4-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide (PubChem CID 167706386) has the molecular formula C127H129Cl2N25O11S6 and a molecular weight of 2444.90 g/mol. Its IUPAC name is 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(1-methylbenzimidazol-5-yl)oxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylphenoxy)methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(1-methyl-2-oxo-4-pyridinyl)piperazin-1-yl]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(2-oxo-1H-pyridin-4-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(1-methylbenzimidazol-5-yl)oxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylphenoxy)methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(1-methyl-2-oxo-4-pyridinyl)piperazin-1-yl]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(2-oxo-1H-pyridin-4-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide
PubChem CID167706386
Molecular FormulaC127H129Cl2N25O11S6
Molecular Weight2444.90 g/mol
Exact Mass2441.80
IUPAC Name3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(1-methylbenzimidazol-5-yl)oxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylphenoxy)methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(1-methyl-2-oxo-4-pyridinyl)piperazin-1-yl]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(2-oxo-1H-pyridin-4-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide
SMILESCS(=O)(=O)c1ccc(OCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)cc1.Cc1cc(C(=O)NCc2ccc3c(N)nccc3c2)sc1CN1CCN(c2cc[nH]c(=O)c2)CC1.Cc1cc(C(=O)NCc2ccc3c(N)nccc3c2)sc1CN1CCN(c2ccn(C)c(=O)c2)CC1.Cc1cc(C(=O)NCc2ccc3c(N)nccc3c2)sc1CN1CCN(c2cnn(C)c2)CC1.Cn1cnc2cc(OCc3sc(C(=O)CCc4ccc5c(N)nccc5c4)cc3Cl)ccc21
InChIInChI=1S/C27H30N6O2S.C26H28N6O2S.C25H21ClN4O2S.C25H29N7OS.C24H21ClN2O4S2/c1-18-13-23(27(35)30-16-19-3-4-22-20(14-19)5-7-29-26(22)28)36-24(18)17-32-9-11-33(12-10-32)21-6-8-31(2)25(34)15-21;1-17-12-22(26(34)30-15-18-2-3-21-19(13-18)4-6-29-25(21)27)35-23(17)16-31-8-10-32(11-9-31)20-5-7-28-24(33)14-20;1-30-14-29-20-11-17(4-6-21(20)30)32-13-24-19(26)12-23(33-24)22(31)7-3-15-2-5-18-16(10-15)8-9-28-25(18)27;1-17-11-22(25(33)28-13-18-3-4-21-19(12-18)5-6-27-24(21)26)34-23(17)16-31-7-9-32(10-8-31)20-14-29-30(2)15-20;1-33(29,30)18-6-4-17(5-7-18)31-14-23-20(25)13-22(32-23)21(28)9-3-15-2-8-19-16(12-15)10-11-27-24(19)26/h3-8,13-15H,9-12,16-17H2,1-2H3,(H2,28,29)(H,30,35);2-7,12-14H,8-11,15-16H2,1H3,(H2,27,29)(H,28,33)(H,30,34);2,4-6,8-12,14H,3,7,13H2,1H3,(H2,27,28);3-6,11-12,14-15H,7-10,13,16H2,1-2H3,(H2,26,27)(H,28,33);2,4-8,10-13H,3,9,14H2,1H3,(H2,26,27)
InChIKeyZDVFAZMWXWIWOE-UHFFFAOYSA-N
XLogP20.58
TPSA478.53 Ų
H-Bond Donors9
H-Bond Acceptors37
Rotatable Bonds33
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002444.90
LogP ≤ 520.58
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1037

Analyze 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(1-methylbenzimidazol-5-yl)oxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylphenoxy)methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(1-methyl-2-oxo-4-pyridinyl)piperazin-1-yl]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(2-oxo-1H-pyridin-4-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide with MolForge

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Related Compounds

1-N-[3-(1-benzothiophen-2-yl)imidazo[1,2-a]pyrazin-8-yl]-3-N,3-N-dimethylbenzene-1,3-diamine;1-N-[3-(6-chloro-3-pyridinyl)imidazo[1,2-a]pyrazin-8-yl]-3-N,3-N-dimethylbenzene-1,3-diamine;4-[8-[3-(dimethylamino)anilino]imidazo[1,2-a]pyrazin-3-yl]benzamide;1-[5-[8-[3-(dimethylamino)anilino]imidazo[1,2-a]pyrazin-3-yl]thiophen-2-yl]ethanone;N-(4-methoxyphenyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine;3-(1-methylpyrazol-4-yl)-N-(3-methylsulfonylphenyl)imidazo[1,2-a]pyrazin-8-amine;3-(1-methylpyrazol-4-yl)-N-(4-phenoxyphenyl)imidazo[1,2-a]pyrazin-8-amine;3-(1-methylpyrazol-4-yl)-N-phenylimidazo[1,2-a]pyrazin-8-amine
CID 157268401
1-N-[3-(1-benzofuran-2-yl)imidazo[1,2-a]pyrazin-8-yl]-3-N,3-N-dimethylbenzene-1,3-diamine;1-N-[3-(6-chloro-3-pyridinyl)imidazo[1,2-a]pyrazin-8-yl]-3-N,3-N-dimethylbenzene-1,3-diamine;4-[8-[3-(dimethylamino)anilino]imidazo[1,2-a]pyrazin-3-yl]benzamide;1-[5-[8-[3-(dimethylamino)anilino]imidazo[1,2-a]pyrazin-3-yl]thiophen-2-yl]ethanone;N-(4-methoxyphenyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine;3-(1-methylpyrazol-4-yl)-N-(3-methylsulfonylphenyl)imidazo[1,2-a]pyrazin-8-amine;3-(1-methylpyrazol-4-yl)-N-phenylimidazo[1,2-a]pyrazin-8-amine
CID 157479617
CID 158399122
CID 158399122
1-N-[3-(1-benzofuran-2-yl)imidazo[1,2-a]pyrazin-8-yl]-3-N,3-N-dimethylbenzene-1,3-diamine;1-N-[3-(6-chloro-3-pyridinyl)imidazo[1,2-a]pyrazin-8-yl]-3-N,3-N-dimethylbenzene-1,3-diamine;4-[8-[3-(dimethylamino)anilino]imidazo[1,2-a]pyrazin-3-yl]benzamide;1-[5-[8-[3-(dimethylamino)anilino]imidazo[1,2-a]pyrazin-3-yl]thiophen-2-yl]ethanone;N-(4-methoxyphenyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine;3-(1-methylpyrazol-4-yl)-N-(3-methylsulfonylphenyl)imidazo[1,2-a]pyrazin-8-amine;3-(1-methylpyrazol-4-yl)-N-(4-phenoxyphenyl)imidazo[1,2-a]pyrazin-8-amine;3-(1-methylpyrazol-4-yl)-N-phenylimidazo[1,2-a]pyrazin-8-amine
CID 160292966
1-benzyl-4-methylpyrazole;N-(2-chloro-5-methyl-3-pyridinyl)benzenesulfonamide;2-chloro-5-methylthiophene;2-(cyclopropylmethoxy)-5-methylpyridine;2,5-dimethylthiophene;2-ethoxy-5-methylpyridine;2-methoxy-3-methylpyridine;2-methoxy-5-methylpyridine;2-methyl-1-benzothiophene;3-methylfuran;1-methylimidazole;4-methylisoquinoline;5-methyl-2-propan-2-yloxypyridine;5-methyl-1H-pyridin-2-one;N-(5-methyl-2-pyridinyl)acetamide;5-methylpyrimidin-2-amine;2-methylthiophene;3-methylthiophene;1-methyl-1,2,4-triazole
CID 161413306
3-(1-Aminoisoquinolin-6-yl)-1-[5-chloro-6-(2-methoxyphenoxy)-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(1-methylbenzimidazol-5-yl)oxy-3-pyridinyl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-6-(4-methylsulfonylphenoxy)-3-pyridinyl]propan-1-one;1-[3-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chloro-2-pyridinyl]oxy]phenyl]pyrrolidin-2-one
CID 167592800
3-(1-Aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-morpholin-4-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;1-[4-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methoxy]phenyl]-1-methyl-3-propan-2-ylurea
CID 167635314
3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[2-(1,2,4-triazol-1-yl)ethylamino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-[3-[3-(dimethylamino)propoxy]phenyl]propyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]methyl]thiophene-2-carboxamide;N-[3-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]phenyl]acetamide
CID 167673172
1-[5-[[2-(4-acetylpiperazin-1-yl)ethylamino]methyl]-4-chlorothiophen-2-yl]-3-(1-aminoisoquinolin-6-yl)propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(2-imidazol-1-ylethylamino)methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(2-phenoxyethylamino)methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[(3-phenoxypropylamino)methyl]thiophene-2-carboxamide
CID 167697943

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(1-methylbenzimidazol-5-yl)oxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylphenoxy)methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(1-methyl-2-oxo-4-pyridinyl)piperazin-1-yl]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(2-oxo-1H-pyridin-4-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(1-methylbenzimidazol-5-yl)oxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylphenoxy)methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(1-methyl-2-oxo-4-pyridinyl)piperazin-1-yl]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(2-oxo-1H-pyridin-4-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide (CID 167706386) is 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(1-methylbenzimidazol-5-yl)oxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylphenoxy)methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(1-methyl-2-oxo-4-pyridinyl)piperazin-1-yl]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(2-oxo-1H-pyridin-4-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(1-methylbenzimidazol-5-yl)oxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylphenoxy)methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(1-methyl-2-oxo-4-pyridinyl)piperazin-1-yl]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(2-oxo-1H-pyridin-4-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(1-methylbenzimidazol-5-yl)oxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylphenoxy)methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(1-methyl-2-oxo-4-pyridinyl)piperazin-1-yl]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(2-oxo-1H-pyridin-4-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide is CS(=O)(=O)c1ccc(OCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)cc1.Cc1cc(C(=O)NCc2ccc3c(N)nccc3c2)sc1CN1CCN(c2cc[nH]c(=O)c2)CC1.Cc1cc(C(=O)NCc2ccc3c(N)nccc3c2)sc1CN1CCN(c2ccn(C)c(=O)c2)CC1.Cc1cc(C(=O)NCc2ccc3c(N)nccc3c2)sc1CN1CCN(c2cnn(C)c2)CC1.Cn1cnc2cc(OCc3sc(C(=O)CCc4ccc5c(N)nccc5c4)cc3Cl)ccc21.
What is the InChIKey of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(1-methylbenzimidazol-5-yl)oxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylphenoxy)methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(1-methyl-2-oxo-4-pyridinyl)piperazin-1-yl]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(2-oxo-1H-pyridin-4-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The InChIKey is ZDVFAZMWXWIWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2S.C26H28N6O2S.C25H21ClN4O2S.C25H29N7OS.C24H21ClN2O4S2/c1-18-13-23(27(35)30-16-19-3-4-22-20(14-19)5-7-29-26(22)28)36-24(18)17-32-9-11-33(12-10-32)21-6-8-31(2)25(34)15-21;1-17-12-22(26(34)30-15-18-2-3-21-19(13-18)4-6-29-25(21)27)35-23(17)16-31-8-10-32(11-9-31)20-5-7-28-24(33)14-20;1-30-14-29-20-11-17(4-6-21(20)30)32-13-24-19(26)12-23(33-24)22(31)7-3-15-2-5-18-16(10-15)8-9-28-25(18)27;1-17-11-22(25(33)28-13-18-3-4-21-19(12-18)5-6-27-24(21)26)34-23(17)16-31-7-9-32(10-8-31)20-14-29-30(2)15-20;1-33(29,30)18-6-4-17(5-7-18)31-14-23-20(25)13-22(32-23)21(28)9-3-15-2-8-19-16(12-15)10-11-27-24(19)26/h3-8,13-15H,9-12,16-17H2,1-2H3,(H2,28,29)(H,30,35);2-7,12-14H,8-11,15-16H2,1H3,(H2,27,29)(H,28,33)(H,30,34);2,4-6,8-12,14H,3,7,13H2,1H3,(H2,27,28);3-6,11-12,14-15H,7-10,13,16H2,1-2H3,(H2,26,27)(H,28,33);2,4-8,10-13H,3,9,14H2,1H3,(H2,26,27).
What are the key properties of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(1-methylbenzimidazol-5-yl)oxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylphenoxy)methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(1-methyl-2-oxo-4-pyridinyl)piperazin-1-yl]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(2-oxo-1H-pyridin-4-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(1-methylbenzimidazol-5-yl)oxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylphenoxy)methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(1-methyl-2-oxo-4-pyridinyl)piperazin-1-yl]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(2-oxo-1H-pyridin-4-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide has a molecular weight of 2444.90 g/mol, XLogP of 20.58, 33 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(1-methylbenzimidazol-5-yl)oxymethyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylphenoxy)methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(1-methyl-2-oxo-4-pyridinyl)piperazin-1-yl]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-5-[[4-(2-oxo-1H-pyridin-4-yl)piperazin-1-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 167706386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).