sodium;2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetic acid;ethyl 2-(2-amino-3-methylphenyl)acetate;ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetate;ethyl 2-[3-methyl-2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;hydroxide

C108H115N20NaO18 — CID 160869118

About sodium;2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetic acid;ethyl 2-(2-amino-3-methylphenyl)acetate;ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetate;ethyl 2-[3-methyl-2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;hydroxide

sodium;2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetic acid;ethyl 2-(2-amino-3-methylphenyl)acetate;ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetate;ethyl 2-[3-methyl-2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;hydroxide (PubChem CID 160869118) has the molecular formula C108H115N20NaO18 and a molecular weight of 2004.22 g/mol. Its IUPAC name is sodium;2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetic acid;ethyl 2-(2-amino-3-methylphenyl)acetate;ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetate;ethyl 2-[3-methyl-2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;hydroxide.

Molecular Properties

• Compound Name: sodium;2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetic acid;ethyl 2-(2-amino-3-methylphenyl)acetate;ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetate;ethyl 2-[3-methyl-2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;hydroxide
• PubChem CID: 160869118
• Molecular Formula: C108H115N20NaO18
• Molecular Weight: 2004.22 g/mol
• Exact Mass: 2002.86
• IUPAC Name: sodium;2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetic acid;ethyl 2-(2-amino-3-methylphenyl)acetate;ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetate;ethyl 2-[3-methyl-2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;hydroxide
• SMILES: CC(C)(C)OC(=O)NCc1cccc(-c2nc(C(=O)O)c3cccn3n2)c1.CCOC(=O)Cc1cccc(C)c1N.CCOC(=O)Cc1cccc(C)c1NC(=O)c1nc(-c2cccc(CN)c2)nn2cccc12.CCOC(=O)Cc1cccc(C)c1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)nn2cccc12.Cc1cccc(CC(=O)O)c1NC(=O)c1nc(-c2cccc(CN)c2)nn2cccc12.[Na+].[OH-]
• InChI: InChI=1S/C30H33N5O5.C25H25N5O3.C23H21N5O3.C19H20N4O4.C11H15NO2.Na.H2O/c1-6-39-24(36)17-21-12-7-10-19(2)25(21)33-28(37)26-23-14-9-15-35(23)34-27(32-26)22-13-8-11-20(16-22)18-31-29(38)40-30(3,4)5;1-3-33-21(31)14-18-9-4-7-16(2)22(18)28-25(32)23-20-11-6-12-30(20)29-24(27-23)19-10-5-8-17(13-19)15-26;1-14-5-2-7-16(12-19(29)30)20(14)26-23(31)21-18-9-4-10-28(18)27-22(25-21)17-8-3-6-15(11-17)13-24;1-19(2,3)27-18(26)20-11-12-6-4-7-13(10-12)16-21-15(17(24)25)14-8-5-9-23(14)22-16;1-3-14-10(13)7-9-6-4-5-8(2)11(9)12;;/h7-16H,6,17-18H2,1-5H3,(H,31,38)(H,33,37);4-13H,3,14-15,26H2,1-2H3,(H,28,32);2-11H,12-13,24H2,1H3,(H,26,31)(H,29,30);4-10H,11H2,1-3H3,(H,20,26)(H,24,25);4-6H,3,7,12H2,1-2H3;;1H2/q;;;;;+1;/p-1
• InChIKey: SLNITYXJBVAONW-UHFFFAOYSA-M
• XLogP: 13.28
• TPSA: 546.28 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 31
• Rotatable Bonds: 28
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2004.22
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetic acid;ethyl 2-(2-amino-3-methylphenyl)acetate;ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetate;ethyl 2-[3-methyl-2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;hydroxide?

The IUPAC name of sodium;2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetic acid;ethyl 2-(2-amino-3-methylphenyl)acetate;ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetate;ethyl 2-[3-methyl-2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;hydroxide (CID 160869118) is sodium;2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetic acid;ethyl 2-(2-amino-3-methylphenyl)acetate;ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetate;ethyl 2-[3-methyl-2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;hydroxide.

What is the SMILES notation for sodium;2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetic acid;ethyl 2-(2-amino-3-methylphenyl)acetate;ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetate;ethyl 2-[3-methyl-2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;hydroxide?

The canonical SMILES for sodium;2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetic acid;ethyl 2-(2-amino-3-methylphenyl)acetate;ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetate;ethyl 2-[3-methyl-2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;hydroxide is CC(C)(C)OC(=O)NCc1cccc(-c2nc(C(=O)O)c3cccn3n2)c1.CCOC(=O)Cc1cccc(C)c1N.CCOC(=O)Cc1cccc(C)c1NC(=O)c1nc(-c2cccc(CN)c2)nn2cccc12.CCOC(=O)Cc1cccc(C)c1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)nn2cccc12.Cc1cccc(CC(=O)O)c1NC(=O)c1nc(-c2cccc(CN)c2)nn2cccc12.[Na+].[OH-].

What is the InChIKey of sodium;2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetic acid;ethyl 2-(2-amino-3-methylphenyl)acetate;ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetate;ethyl 2-[3-methyl-2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;hydroxide?

The InChIKey is SLNITYXJBVAONW-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H33N5O5.C25H25N5O3.C23H21N5O3.C19H20N4O4.C11H15NO2.Na.H2O/c1-6-39-24(36)17-21-12-7-10-19(2)25(21)33-28(37)26-23-14-9-15-35(23)34-27(32-26)22-13-8-11-20(16-22)18-31-29(38)40-30(3,4)5;1-3-33-21(31)14-18-9-4-7-16(2)22(18)28-25(32)23-20-11-6-12-30(20)29-24(27-23)19-10-5-8-17(13-19)15-26;1-14-5-2-7-16(12-19(29)30)20(14)26-23(31)21-18-9-4-10-28(18)27-22(25-21)17-8-3-6-15(11-17)13-24;1-19(2,3)27-18(26)20-11-12-6-4-7-13(10-12)16-21-15(17(24)25)14-8-5-9-23(14)22-16;1-3-14-10(13)7-9-6-4-5-8(2)11(9)12;;/h7-16H,6,17-18H2,1-5H3,(H,31,38)(H,33,37);4-13H,3,14-15,26H2,1-2H3,(H,28,32);2-11H,12-13,24H2,1H3,(H,26,31)(H,29,30);4-10H,11H2,1-3H3,(H,20,26)(H,24,25);4-6H,3,7,12H2,1-2H3;;1H2/q;;;;;+1;/p-1.

What are the key properties of sodium;2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetic acid;ethyl 2-(2-amino-3-methylphenyl)acetate;ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetate;ethyl 2-[3-methyl-2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;hydroxide?

sodium;2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetic acid;ethyl 2-(2-amino-3-methylphenyl)acetate;ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetate;ethyl 2-[3-methyl-2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;hydroxide has a molecular weight of 2004.22 g/mol, XLogP of 13.28, 28 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetic acid;ethyl 2-(2-amino-3-methylphenyl)acetate;ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]-3-methylphenyl]acetate;ethyl 2-[3-methyl-2-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carbonyl]amino]phenyl]acetate;2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxylic acid;hydroxide is sourced from PubChem (CID 160869118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).