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

C117H108F5N31O23S11 — CID 159223753

About 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

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 (PubChem CID 159223753) has the molecular formula C117H108F5N31O23S11 and a molecular weight of 2764.07 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159223753
• Molecular Formula: C117H108F5N31O23S11
• Molecular Weight: 2764.07 g/mol
• Exact Mass: 2761.51
• IUPAC Name: 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
• SMILES: CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)cc(C(=O)NCCN3CCCC3)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)cc(C(=O)NCCN3CCOCC3)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)cc(CN(C)C)c2c1.O=C(Nc1ccc(-n2ccc3cc4c(cc3c2=O)NCN4)nc1)NS(=O)(=O)c1ccc(F)s1.O=C(Nc1ccc(-n2ccc3cc4c(cc3c2=O)SCN4)nc1)NS(=O)(=O)c1ccc(F)s1
• InChI: InChI=1S/C27H28FN7O6S2.C27H28FN7O5S2.C23H23FN6O4S2.C20H15FN6O4S2.C20H14FN5O4S3/c1-29-17-2-4-19-20(14-17)21(25(36)30-8-9-34-10-12-41-13-11-34)16-35(26(19)37)23-6-3-18(15-31-23)32-27(38)33-43(39,40)24-7-5-22(28)42-24;1-29-17-4-6-19-20(14-17)21(25(36)30-10-13-34-11-2-3-12-34)16-35(26(19)37)23-8-5-18(15-31-23)32-27(38)33-42(39,40)24-9-7-22(28)41-24;1-25-15-4-6-17-18(10-15)14(12-29(2)3)13-30(22(17)31)20-8-5-16(11-26-20)27-23(32)28-36(33,34)21-9-7-19(24)35-21;21-16-2-4-18(32-16)33(30,31)26-20(29)25-12-1-3-17(22-9-12)27-6-5-11-7-14-15(24-10-23-14)8-13(11)19(27)28;21-16-2-4-18(32-16)33(29,30)25-20(28)24-12-1-3-17(22-9-12)26-6-5-11-7-14-15(31-10-23-14)8-13(11)19(26)27/h2-7,14-16,29H,8-13H2,1H3,(H,30,36)(H2,32,33,38);4-9,14-16,29H,2-3,10-13H2,1H3,(H,30,36)(H2,32,33,38);4-11,13,25H,12H2,1-3H3,(H2,27,28,32);1-9,23-24H,10H2,(H2,25,26,29);1-9,23H,10H2,(H2,24,25,28)
• InChIKey: KSAFPMJUJCFSPW-UHFFFAOYSA-N
• XLogP: 14.83
• TPSA: 700.13 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 48
• Rotatable Bonds: 33
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2764.07
LogP ≤ 5	14.83
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	48

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)cc(C(=O)NCCN3CCCC3)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)cc(C(=O)NCCN3CCOCC3)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)cc(CN(C)C)c2c1.O=C(Nc1ccc(-n2ccc3cc4c(cc3c2=O)NCN4)nc1)NS(=O)(=O)c1ccc(F)s1.O=C(Nc1ccc(-n2ccc3cc4c(cc3c2=O)SCN4)nc1)NS(=O)(=O)c1ccc(F)s1.

What is the InChIKey of 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?

The InChIKey is KSAFPMJUJCFSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O6S2.C27H28FN7O5S2.C23H23FN6O4S2.C20H15FN6O4S2.C20H14FN5O4S3/c1-29-17-2-4-19-20(14-17)21(25(36)30-8-9-34-10-12-41-13-11-34)16-35(26(19)37)23-6-3-18(15-31-23)32-27(38)33-43(39,40)24-7-5-22(28)42-24;1-29-17-4-6-19-20(14-17)21(25(36)30-10-13-34-11-2-3-12-34)16-35(26(19)37)23-8-5-18(15-31-23)32-27(38)33-42(39,40)24-9-7-22(28)41-24;1-25-15-4-6-17-18(10-15)14(12-29(2)3)13-30(22(17)31)20-8-5-16(11-26-20)27-23(32)28-36(33,34)21-9-7-19(24)35-21;21-16-2-4-18(32-16)33(30,31)26-20(29)25-12-1-3-17(22-9-12)27-6-5-11-7-14-15(24-10-23-14)8-13(11)19(27)28;21-16-2-4-18(32-16)33(29,30)25-20(28)24-12-1-3-17(22-9-12)26-6-5-11-7-14-15(31-10-23-14)8-13(11)19(26)27/h2-7,14-16,29H,8-13H2,1H3,(H,30,36)(H2,32,33,38);4-9,14-16,29H,2-3,10-13H2,1H3,(H,30,36)(H2,32,33,38);4-11,13,25H,12H2,1-3H3,(H2,27,28,32);1-9,23-24H,10H2,(H2,25,26,29);1-9,23H,10H2,(H2,24,25,28).

What are the key properties of 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?

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 has a molecular weight of 2764.07 g/mol, XLogP of 14.83, 33 rotatable bonds, 18 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159223753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).