1-[5-[(4-acetylpiperazin-1-yl)methyl]-4-chlorothiophen-2-yl]-3-(1-aminoisoquinolin-6-yl)propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3,3-difluoropyrrolidin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(morpholin-4-ylmethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one

C133H146Cl6F2N22O10S7 — CID 167607476

IUPAC1-[5-[(4-acetylpiperazin-1-yl)methyl]-4-chlorothiophen-2-yl]-3-(1-aminoisoquinolin-6-yl)propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3,3-difluoropyrrolidin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(morpholin-4-ylmethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one
SMILESCC(=O)N1CCN(Cc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1.CC(C)N1CCN(Cc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1.CN1CCN(Cc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1.CS(=O)(=O)N1CCN(Cc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(CN4CCC(F)(F)C4)s3)ccc12.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(CN4CCOCC4)s3)ccc12
InChIInChI=1S/C24H29ClN4OS.C23H25ClN4O2S.C22H25ClN4O3S2.C22H25ClN4OS.C21H20ClF2N3OS.C21H22ClN3O2S/c1-16(2)29-11-9-28(10-12-29)15-23-20(25)14-22(31-23)21(30)6-4-17-3-5-19-18(13-17)7-8-27-24(19)26;1-15(29)28-10-8-27(9-11-28)14-22-19(24)13-21(31-22)20(30)5-3-16-2-4-18-17(12-16)6-7-26-23(18)25;1-32(29,30)27-10-8-26(9-11-27)14-21-18(23)13-20(31-21)19(28)5-3-15-2-4-17-16(12-15)6-7-25-22(17)24;1-26-8-10-27(11-9-26)14-21-18(23)13-20(29-21)19(28)5-3-15-2-4-17-16(12-15)6-7-25-22(17)24;22-16-10-18(29-19(16)11-27-8-6-21(23,24)12-27)17(28)4-2-13-1-3-15-14(9-13)5-7-26-20(15)25;22-17-12-19(28-20(17)13-25-7-9-27-10-8-25)18(26)4-2-14-1-3-16-15(11-14)5-6-24-21(16)23/h3,5,7-8,13-14,16H,4,6,9-12,15H2,1-2H3,(H2,26,27);2,4,6-7,12-13H,3,5,8-11,14H2,1H3,(H2,25,26);2,4,6-7,12-13H,3,5,8-11,14H2,1H3,(H2,24,25);2,4,6-7,12-13H,3,5,8-11,14H2,1H3,(H2,24,25);1,3,5,7,9-10H,2,4,6,8,11-12H2,(H2,25,26);1,3,5-6,11-12H,2,4,7-10,13H2,(H2,23,24)
InChIKeyKORSBYMXJCHXFZ-UHFFFAOYSA-N
MW2687.96 g/mol
LogP25.77
Rot. Bonds38

About 1-[5-[(4-acetylpiperazin-1-yl)methyl]-4-chlorothiophen-2-yl]-3-(1-aminoisoquinolin-6-yl)propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3,3-difluoropyrrolidin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(morpholin-4-ylmethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one

1-[5-[(4-acetylpiperazin-1-yl)methyl]-4-chlorothiophen-2-yl]-3-(1-aminoisoquinolin-6-yl)propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3,3-difluoropyrrolidin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(morpholin-4-ylmethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one (PubChem CID 167607476) has the molecular formula C133H146Cl6F2N22O10S7 and a molecular weight of 2687.96 g/mol. Its IUPAC name is 1-[5-[(4-acetylpiperazin-1-yl)methyl]-4-chlorothiophen-2-yl]-3-(1-aminoisoquinolin-6-yl)propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3,3-difluoropyrrolidin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(morpholin-4-ylmethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-[(4-acetylpiperazin-1-yl)methyl]-4-chlorothiophen-2-yl]-3-(1-aminoisoquinolin-6-yl)propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3,3-difluoropyrrolidin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(morpholin-4-ylmethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one
PubChem CID167607476
Molecular FormulaC133H146Cl6F2N22O10S7
Molecular Weight2687.96 g/mol
Exact Mass2682.77
IUPAC Name1-[5-[(4-acetylpiperazin-1-yl)methyl]-4-chlorothiophen-2-yl]-3-(1-aminoisoquinolin-6-yl)propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3,3-difluoropyrrolidin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(morpholin-4-ylmethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one
SMILESCC(=O)N1CCN(Cc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1.CC(C)N1CCN(Cc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1.CN1CCN(Cc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1.CS(=O)(=O)N1CCN(Cc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(CN4CCC(F)(F)C4)s3)ccc12.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(CN4CCOCC4)s3)ccc12
InChIInChI=1S/C24H29ClN4OS.C23H25ClN4O2S.C22H25ClN4O3S2.C22H25ClN4OS.C21H20ClF2N3OS.C21H22ClN3O2S/c1-16(2)29-11-9-28(10-12-29)15-23-20(25)14-22(31-23)21(30)6-4-17-3-5-19-18(13-17)7-8-27-24(19)26;1-15(29)28-10-8-27(9-11-28)14-22-19(24)13-21(31-22)20(30)5-3-16-2-4-18-17(12-16)6-7-26-23(18)25;1-32(29,30)27-10-8-26(9-11-27)14-21-18(23)13-20(31-21)19(28)5-3-15-2-4-17-16(12-15)6-7-25-22(17)24;1-26-8-10-27(11-9-26)14-21-18(23)13-20(29-21)19(28)5-3-15-2-4-17-16(12-15)6-7-25-22(17)24;22-16-10-18(29-19(16)11-27-8-6-21(23,24)12-27)17(28)4-2-13-1-3-15-14(9-13)5-7-26-20(15)25;22-17-12-19(28-20(17)13-25-7-9-27-10-8-25)18(26)4-2-14-1-3-16-15(11-14)5-6-24-21(16)23/h3,5,7-8,13-14,16H,4,6,9-12,15H2,1-2H3,(H2,26,27);2,4,6-7,12-13H,3,5,8-11,14H2,1H3,(H2,25,26);2,4,6-7,12-13H,3,5,8-11,14H2,1H3,(H2,24,25);2,4,6-7,12-13H,3,5,8-11,14H2,1H3,(H2,24,25);1,3,5,7,9-10H,2,4,6,8,11-12H2,(H2,25,26);1,3,5-6,11-12H,2,4,7-10,13H2,(H2,23,24)
InChIKeyKORSBYMXJCHXFZ-UHFFFAOYSA-N
XLogP25.77
TPSA428.72 Ų
H-Bond Donors6
H-Bond Acceptors36
Rotatable Bonds38
Heavy Atoms180
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002687.96
LogP ≤ 525.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1036

Analyze 1-[5-[(4-acetylpiperazin-1-yl)methyl]-4-chlorothiophen-2-yl]-3-(1-aminoisoquinolin-6-yl)propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3,3-difluoropyrrolidin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(morpholin-4-ylmethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(cyclopropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(dimethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(ethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(N'-methylcarbamimidoyl)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(2,2,2-trifluoroethylamino)isoquinolin-2-yl]-3-pyridinyl]urea
CID 158866739
2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(1-methyl-4,5-dihydroimidazol-2-yl)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-morpholin-4-ylethylamino)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;6-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinoline-5,7-dione
CID 157491126
Bis(2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methylisoquinolin-1-one);tetrakis(2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-methylisoquinolin-1-one);sulfur dioxide
CID 157846694
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]-3-pyridinyl]urea
CID 158124273
6-Chloro-2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]isoquinolin-1-one;7-chloro-2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]isoquinolin-1-one;bis(2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methylisoquinolin-1-one)
CID 158814377
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea
CID 158936337
1-(5-Chlorothiophen-2-yl)sulfonyl-3-[6-[6-[2-(dimethylamino)ethylamino]-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(2-piperidin-1-ylethylamino)isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-2-yl]-3-pyridinyl]urea
CID 158993522
2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4-[(dimethylamino)methyl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;6-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-3H-pyrrolo[2,3-g]isoquinolin-5-one
CID 159078401
2-[5-[3-(5-Chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-morpholin-4-ylethylamino)isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-piperidin-1-ylethylamino)isoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-pyrrolidin-1-ylethylamino)isoquinolin-1-one;6-(1-methyl-4,5-dihydroimidazol-2-yl)-2-[5-[3-(5-methylthiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]isoquinolin-1-one
CID 159552778
6-chloro-2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione;7-chloro-2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione;bis(2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-4H-isoquinoline-1,3-dione)
CID 160391427
2-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[5-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-4-methylsulfonyl-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea
CID 160502396
2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-N-[2-(dimethylamino)ethyl]-6-methyl-1-oxoisoquinoline-4-carboxamide;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4-[(dimethylamino)methyl]-6-methylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-4-methylsulfonylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide
CID 161401601

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-acetylpiperazin-1-yl)methyl]-4-chlorothiophen-2-yl]-3-(1-aminoisoquinolin-6-yl)propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3,3-difluoropyrrolidin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(morpholin-4-ylmethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one?
The IUPAC name of 1-[5-[(4-acetylpiperazin-1-yl)methyl]-4-chlorothiophen-2-yl]-3-(1-aminoisoquinolin-6-yl)propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3,3-difluoropyrrolidin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(morpholin-4-ylmethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one (CID 167607476) is 1-[5-[(4-acetylpiperazin-1-yl)methyl]-4-chlorothiophen-2-yl]-3-(1-aminoisoquinolin-6-yl)propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3,3-difluoropyrrolidin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(morpholin-4-ylmethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one.
What is the SMILES notation for 1-[5-[(4-acetylpiperazin-1-yl)methyl]-4-chlorothiophen-2-yl]-3-(1-aminoisoquinolin-6-yl)propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3,3-difluoropyrrolidin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(morpholin-4-ylmethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one?
The canonical SMILES for 1-[5-[(4-acetylpiperazin-1-yl)methyl]-4-chlorothiophen-2-yl]-3-(1-aminoisoquinolin-6-yl)propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3,3-difluoropyrrolidin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(morpholin-4-ylmethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one is CC(=O)N1CCN(Cc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1.CC(C)N1CCN(Cc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1.CN1CCN(Cc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1.CS(=O)(=O)N1CCN(Cc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(CN4CCC(F)(F)C4)s3)ccc12.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(CN4CCOCC4)s3)ccc12.
What is the InChIKey of 1-[5-[(4-acetylpiperazin-1-yl)methyl]-4-chlorothiophen-2-yl]-3-(1-aminoisoquinolin-6-yl)propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3,3-difluoropyrrolidin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(morpholin-4-ylmethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one?
The InChIKey is KORSBYMXJCHXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4OS.C23H25ClN4O2S.C22H25ClN4O3S2.C22H25ClN4OS.C21H20ClF2N3OS.C21H22ClN3O2S/c1-16(2)29-11-9-28(10-12-29)15-23-20(25)14-22(31-23)21(30)6-4-17-3-5-19-18(13-17)7-8-27-24(19)26;1-15(29)28-10-8-27(9-11-28)14-22-19(24)13-21(31-22)20(30)5-3-16-2-4-18-17(12-16)6-7-26-23(18)25;1-32(29,30)27-10-8-26(9-11-27)14-21-18(23)13-20(31-21)19(28)5-3-15-2-4-17-16(12-15)6-7-25-22(17)24;1-26-8-10-27(11-9-26)14-21-18(23)13-20(29-21)19(28)5-3-15-2-4-17-16(12-15)6-7-25-22(17)24;22-16-10-18(29-19(16)11-27-8-6-21(23,24)12-27)17(28)4-2-13-1-3-15-14(9-13)5-7-26-20(15)25;22-17-12-19(28-20(17)13-25-7-9-27-10-8-25)18(26)4-2-14-1-3-16-15(11-14)5-6-24-21(16)23/h3,5,7-8,13-14,16H,4,6,9-12,15H2,1-2H3,(H2,26,27);2,4,6-7,12-13H,3,5,8-11,14H2,1H3,(H2,25,26);2,4,6-7,12-13H,3,5,8-11,14H2,1H3,(H2,24,25);2,4,6-7,12-13H,3,5,8-11,14H2,1H3,(H2,24,25);1,3,5,7,9-10H,2,4,6,8,11-12H2,(H2,25,26);1,3,5-6,11-12H,2,4,7-10,13H2,(H2,23,24).
What are the key properties of 1-[5-[(4-acetylpiperazin-1-yl)methyl]-4-chlorothiophen-2-yl]-3-(1-aminoisoquinolin-6-yl)propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3,3-difluoropyrrolidin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(morpholin-4-ylmethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one?
1-[5-[(4-acetylpiperazin-1-yl)methyl]-4-chlorothiophen-2-yl]-3-(1-aminoisoquinolin-6-yl)propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3,3-difluoropyrrolidin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(morpholin-4-ylmethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one has a molecular weight of 2687.96 g/mol, XLogP of 25.77, 38 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-acetylpiperazin-1-yl)methyl]-4-chlorothiophen-2-yl]-3-(1-aminoisoquinolin-6-yl)propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3,3-difluoropyrrolidin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(morpholin-4-ylmethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-propan-2-ylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one is sourced from PubChem (CID 167607476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).