1-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide

C101H96F4N22O19S8 — CID 158580459

IUPAC1-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide
SMILESCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)cc(C(=O)NCCN3CCCC3)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)cc(C(=O)NCCN3CCOCC3)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)cc(CN(C)C)c2c1.O=C(Nc1ccc(-n2ccc3cc4[nH]cnc4cc3c2=O)c(F)c1)NS(=O)(=O)c1cccs1
InChIInChI=1S/C28H29FN6O6S2.C28H29FN6O5S2.C24H24FN5O4S2.C21H14FN5O4S2/c1-30-18-4-6-20-21(15-18)22(26(36)31-8-9-34-10-12-41-13-11-34)17-35(27(20)37)24-7-5-19(16-23(24)29)32-28(38)33-43(39,40)25-3-2-14-42-25;1-30-18-6-8-20-21(15-18)22(26(36)31-10-13-34-11-2-3-12-34)17-35(27(20)37)24-9-7-19(16-23(24)29)32-28(38)33-42(39,40)25-5-4-14-41-25;1-26-16-6-8-18-19(11-16)15(13-29(2)3)14-30(23(18)31)21-9-7-17(12-20(21)25)27-24(32)28-36(33,34)22-5-4-10-35-22;22-15-9-13(25-21(29)26-33(30,31)19-2-1-7-32-19)3-4-18(15)27-6-5-12-8-16-17(24-11-23-16)10-14(12)20(27)28/h2-7,14-17,30H,8-13H2,1H3,(H,31,36)(H2,32,33,38);4-9,14-17,30H,2-3,10-13H2,1H3,(H,31,36)(H2,32,33,38);4-12,14,26H,13H2,1-3H3,(H2,27,28,32);1-11H,(H,23,24)(H2,25,26,29)
InChIKeyHTEQFRYCJPZLPS-UHFFFAOYSA-N
MW2254.54 g/mol
LogP13.76
Rot. Bonds29

About 1-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide

1-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide (PubChem CID 158580459) has the molecular formula C101H96F4N22O19S8 and a molecular weight of 2254.54 g/mol. Its IUPAC name is 1-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide
PubChem CID158580459
Molecular FormulaC101H96F4N22O19S8
Molecular Weight2254.54 g/mol
Exact Mass2252.49
IUPAC Name1-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide
SMILESCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)cc(C(=O)NCCN3CCCC3)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)cc(C(=O)NCCN3CCOCC3)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)cc(CN(C)C)c2c1.O=C(Nc1ccc(-n2ccc3cc4[nH]cnc4cc3c2=O)c(F)c1)NS(=O)(=O)c1cccs1
InChIInChI=1S/C28H29FN6O6S2.C28H29FN6O5S2.C24H24FN5O4S2.C21H14FN5O4S2/c1-30-18-4-6-20-21(15-18)22(26(36)31-8-9-34-10-12-41-13-11-34)17-35(27(20)37)24-7-5-19(16-23(24)29)32-28(38)33-43(39,40)25-3-2-14-42-25;1-30-18-6-8-20-21(15-18)22(26(36)31-10-13-34-11-2-3-12-34)17-35(27(20)37)24-9-7-19(16-23(24)29)32-28(38)33-42(39,40)25-5-4-14-41-25;1-26-16-6-8-18-19(11-16)15(13-29(2)3)14-30(23(18)31)21-9-7-17(12-20(21)25)27-24(32)28-36(33,34)22-5-4-10-35-22;22-15-9-13(25-21(29)26-33(30,31)19-2-1-7-32-19)3-4-18(15)27-6-5-12-8-16-17(24-11-23-16)10-14(12)20(27)28/h2-7,14-17,30H,8-13H2,1H3,(H,31,36)(H2,32,33,38);4-9,14-17,30H,2-3,10-13H2,1H3,(H,31,36)(H2,32,33,38);4-12,14,26H,13H2,1-3H3,(H2,27,28,32);1-11H,(H,23,24)(H2,25,26,29)
InChIKeyHTEQFRYCJPZLPS-UHFFFAOYSA-N
XLogP13.76
TPSA531.00 Ų
H-Bond Donors14
H-Bond Acceptors34
Rotatable Bonds29
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002254.54
LogP ≤ 513.76
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1034

Analyze 1-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide with MolForge

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Related Compounds

1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea
CID 20800170
1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea
CID 70851204
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-1-oxoisoquinolin-2-yl]-3-(trifluoromethyl)phenyl]urea;1-[3-fluoro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;bis(1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea);2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide
CID 161954337
1-[3-fluoro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;bis(1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea);1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide
CID 157069572
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-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea
CID 157073850
2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;bis(1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]urea);1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]urea
CID 157109305
N-[2-(dimethylamino)ethyl]-2-methyl-6-(methylamino)-1-oxoisoquinoline-4-carboxamide;4-[(dimethylamino)methyl]-2-methyl-6-(methylamino)isoquinolin-1-one;6-methyl-1H-imidazo[4,5-g]isoquinolin-5-one;2-methyl-6-(methylamino)-4-methylsulfonylisoquinolin-1-one;2-methyl-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-methyl-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide
CID 157683036
6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-1H-imidazo[4,5-g]isoquinolin-5-one;6-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-2-methyl-1,3-dihydropyrrolo[3,4-g]isoquinolin-5-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-methyl-4-phenylisoquinolin-1-one;2-[4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-fluorophenyl]-6-methyl-4-pyridin-4-ylisoquinolin-1-one;2-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione
CID 158388770
1-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-2,3-dihydro-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1,2-dihydro-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea
CID 159223753
1-[3-fluoro-4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;bis(1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea);1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea
CID 159280979
2,6-dimethyl-1,3-dihydropyrrolo[3,4-g]isoquinolin-5-one;bis(6-methyl-1H-imidazo[4,5-g]isoquinolin-5-one);2-methyl-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-methyl-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;2-methyl-6-(methylamino)-4-phenylisoquinolin-1-one;1-methyl-5-phenylpyridin-2-one;6-methyl-[1,3]thiazolo[4,5-g]isoquinolin-5-one
CID 159621640
2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoylamino]phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]urea;bis(1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]urea);1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]urea
CID 159668021

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide?
The IUPAC name of 1-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide (CID 158580459) is 1-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide.
What is the SMILES notation for 1-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide?
The canonical SMILES for 1-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide is CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)cc(C(=O)NCCN3CCCC3)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)cc(C(=O)NCCN3CCOCC3)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4cccs4)cc3F)cc(CN(C)C)c2c1.O=C(Nc1ccc(-n2ccc3cc4[nH]cnc4cc3c2=O)c(F)c1)NS(=O)(=O)c1cccs1.
What is the InChIKey of 1-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide?
The InChIKey is HTEQFRYCJPZLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O6S2.C28H29FN6O5S2.C24H24FN5O4S2.C21H14FN5O4S2/c1-30-18-4-6-20-21(15-18)22(26(36)31-8-9-34-10-12-41-13-11-34)17-35(27(20)37)24-7-5-19(16-23(24)29)32-28(38)33-43(39,40)25-3-2-14-42-25;1-30-18-6-8-20-21(15-18)22(26(36)31-10-13-34-11-2-3-12-34)17-35(27(20)37)24-9-7-19(16-23(24)29)32-28(38)33-42(39,40)25-5-4-14-41-25;1-26-16-6-8-18-19(11-16)15(13-29(2)3)14-30(23(18)31)21-9-7-17(12-20(21)25)27-24(32)28-36(33,34)22-5-4-10-35-22;22-15-9-13(25-21(29)26-33(30,31)19-2-1-7-32-19)3-4-18(15)27-6-5-12-8-16-17(24-11-23-16)10-14(12)20(27)28/h2-7,14-17,30H,8-13H2,1H3,(H,31,36)(H2,32,33,38);4-9,14-17,30H,2-3,10-13H2,1H3,(H,31,36)(H2,32,33,38);4-12,14,26H,13H2,1-3H3,(H2,27,28,32);1-11H,(H,23,24)(H2,25,26,29).
What are the key properties of 1-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide?
1-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide has a molecular weight of 2254.54 g/mol, XLogP of 13.76, 29 rotatable bonds, 14 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)phenyl]-3-thiophen-2-ylsulfonylurea;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-N-(2-morpholin-4-ylethyl)-1-oxoisoquinoline-4-carboxamide;2-[2-fluoro-4-(thiophen-2-ylsulfonylcarbamoylamino)phenyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 158580459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).