(2,4,6-trimethylcyclohexyl) 2-[4-[2-aminoethynyl(methyl)amino]-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[4-(dimethylamino)-3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C112H132N20O18S4 — CID 90724928

About (2,4,6-trimethylcyclohexyl) 2-[4-[2-aminoethynyl(methyl)amino]-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[4-(dimethylamino)-3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 2-[4-[2-aminoethynyl(methyl)amino]-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[4-(dimethylamino)-3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 90724928) has the molecular formula C112H132N20O18S4 and a molecular weight of 2174.68 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 2-[4-[2-aminoethynyl(methyl)amino]-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[4-(dimethylamino)-3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: (2,4,6-trimethylcyclohexyl) 2-[4-[2-aminoethynyl(methyl)amino]-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[4-(dimethylamino)-3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 90724928
• Molecular Formula: C112H132N20O18S4
• Molecular Weight: 2174.68 g/mol
• Exact Mass: 2172.89
• IUPAC Name: (2,4,6-trimethylcyclohexyl) 2-[4-[2-aminoethynyl(methyl)amino]-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[4-(dimethylamino)-3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• SMILES: [C-]#[N+]c1cn2[nH]c(-c3ccc(N(C)C#CN)c(NS(=O)Oc4cc(C)ccc4CC)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.[C-]#[N+]c1cn2[nH]c(-c3ccc(N(C)C)c(NS(=O)Oc4cc(C)ccc4OCCCC(=O)OCC)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.[C-]#[N+]c1cn2[nH]c(-c3ccc(N4CCOCC4)c(NS(=O)Oc4cc(NS(=O)Oc5cc(C)ccc5C)ccc4C)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
• InChI: InChI=1S/C41H47N7O7S2.C37H46N6O7S.C34H39N7O4S/c1-24-8-9-26(3)35(20-24)54-56(50)45-31-12-10-27(4)36(22-31)55-57(51)46-32-21-30(11-13-34(32)47-14-16-52-17-15-47)39-43-40-37(33(42-7)23-48(40)44-39)41(49)53-38-28(5)18-25(2)19-29(38)6;1-9-47-32(44)11-10-16-48-30-15-12-22(2)19-31(30)50-51(46)41-27-20-26(13-14-29(27)42(7)8)35-39-36-33(28(38-6)21-43(36)40-35)37(45)49-34-24(4)17-23(3)18-25(34)5;1-8-24-10-9-20(2)17-29(24)45-46(43)39-26-18-25(11-12-28(26)40(7)14-13-35)32-37-33-30(27(36-6)19-41(33)38-32)34(42)44-31-22(4)15-21(3)16-23(31)5/h8-13,20-23,25,28-29,38,45-46H,14-19H2,1-6H3,(H,43,44);12-15,19-21,23-25,34,41H,9-11,16-18H2,1-5,7-8H3,(H,39,40);9-12,17-19,21-23,31,39H,8,15-16,35H2,1-5,7H3,(H,37,38)
• InChIKey: WAXQZMPWUMLWHE-UHFFFAOYSA-N
• XLogP: 21.64
• TPSA: 425.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 35
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2174.68
LogP ≤ 5	21.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[4-[2-aminoethynyl(methyl)amino]-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[4-(dimethylamino)-3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[4-[2-aminoethynyl(methyl)amino]-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[4-(dimethylamino)-3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 90724928) is (2,4,6-trimethylcyclohexyl) 2-[4-[2-aminoethynyl(methyl)amino]-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[4-(dimethylamino)-3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 2-[4-[2-aminoethynyl(methyl)amino]-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[4-(dimethylamino)-3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The canonical SMILES for (2,4,6-trimethylcyclohexyl) 2-[4-[2-aminoethynyl(methyl)amino]-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[4-(dimethylamino)-3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1cn2[nH]c(-c3ccc(N(C)C#CN)c(NS(=O)Oc4cc(C)ccc4CC)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.[C-]#[N+]c1cn2[nH]c(-c3ccc(N(C)C)c(NS(=O)Oc4cc(C)ccc4OCCCC(=O)OCC)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.[C-]#[N+]c1cn2[nH]c(-c3ccc(N4CCOCC4)c(NS(=O)Oc4cc(NS(=O)Oc5cc(C)ccc5C)ccc4C)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.

What is the InChIKey of (2,4,6-trimethylcyclohexyl) 2-[4-[2-aminoethynyl(methyl)amino]-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[4-(dimethylamino)-3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The InChIKey is WAXQZMPWUMLWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N7O7S2.C37H46N6O7S.C34H39N7O4S/c1-24-8-9-26(3)35(20-24)54-56(50)45-31-12-10-27(4)36(22-31)55-57(51)46-32-21-30(11-13-34(32)47-14-16-52-17-15-47)39-43-40-37(33(42-7)23-48(40)44-39)41(49)53-38-28(5)18-25(2)19-29(38)6;1-9-47-32(44)11-10-16-48-30-15-12-22(2)19-31(30)50-51(46)41-27-20-26(13-14-29(27)42(7)8)35-39-36-33(28(38-6)21-43(36)40-35)37(45)49-34-24(4)17-23(3)18-25(34)5;1-8-24-10-9-20(2)17-29(24)45-46(43)39-26-18-25(11-12-28(26)40(7)14-13-35)32-37-33-30(27(36-6)19-41(33)38-32)34(42)44-31-22(4)15-21(3)16-23(31)5/h8-13,20-23,25,28-29,38,45-46H,14-19H2,1-6H3,(H,43,44);12-15,19-21,23-25,34,41H,9-11,16-18H2,1-5,7-8H3,(H,39,40);9-12,17-19,21-23,31,39H,8,15-16,35H2,1-5,7H3,(H,37,38).

What are the key properties of (2,4,6-trimethylcyclohexyl) 2-[4-[2-aminoethynyl(methyl)amino]-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[4-(dimethylamino)-3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

(2,4,6-trimethylcyclohexyl) 2-[4-[2-aminoethynyl(methyl)amino]-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[4-(dimethylamino)-3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 2174.68 g/mol, XLogP of 21.64, 35 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4,6-trimethylcyclohexyl) 2-[4-[2-aminoethynyl(methyl)amino]-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[4-(dimethylamino)-3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 90724928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).