N-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;N-[3-(dimethylamino)propyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;N-(2-morpholin-4-ylethyl)-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid
C171H191N47O20 — CID 163441213
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;N-[3-(dimethylamino)propyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;N-(2-morpholin-4-ylethyl)-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid
SMILESCN(C)CCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cccn4n3)cc2)cc1.CN(C)CCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cccn4n3)cc2)cc1.CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5cccn5n4)cc3)cc2)CC1.CN1CCN(CCNC(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5cccn5n4)cc3)cc2)CC1.O=C(Nc1ccc(C(=O)NCCN2CCOCC2)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1.O=C(Nc1ccc(C(=O)O)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1
InChIInChI=1S/C31H37N9O3.C30H34N8O4.C29H32N8O3.C29H34N8O3.C28H32N8O3.C24H22N6O4/c1-37-15-17-38(18-16-37)14-12-32-30(41)24-6-10-26(11-7-24)34-31(42)33-25-8-4-23(5-9-25)28-35-29(39-19-21-43-22-20-39)27-3-2-13-40(27)36-28;39-29(31-11-13-36-14-18-41-19-15-36)23-5-9-25(10-6-23)33-30(40)32-24-7-3-22(4-8-24)27-34-28(37-16-20-42-21-17-37)26-2-1-12-38(26)35-27;1-34-13-15-36(16-14-34)28(38)22-6-10-24(11-7-22)31-29(39)30-23-8-4-21(5-9-23)26-32-27(35-17-19-40-20-18-35)25-3-2-12-37(25)33-26;1-35(2)15-4-14-30-28(38)22-8-12-24(13-9-22)32-29(39)31-23-10-6-21(7-11-23)26-33-27(36-17-19-40-20-18-36)25-5-3-16-37(25)34-26;1-34(2)15-13-29-27(37)21-7-11-23(12-8-21)31-28(38)30-22-9-5-20(6-10-22)25-32-26(35-16-18-39-19-17-35)24-4-3-14-36(24)33-25;31-23(32)17-5-9-19(10-6-17)26-24(33)25-18-7-3-16(4-8-18)21-27-22(29-12-14-34-15-13-29)20-2-1-11-30(20)28-21/h2-11,13H,12,14-22H2,1H3,(H,32,41)(H2,33,34,42);1-10,12H,11,13-21H2,(H,31,39)(H2,32,33,40);2-12H,13-20H2,1H3,(H2,30,31,39);3,5-13,16H,4,14-15,17-20H2,1-2H3,(H,30,38)(H2,31,32,39);3-12,14H,13,15-19H2,1-2H3,(H,29,37)(H2,30,31,38);1-11H,12-15H2,(H,31,32)(H2,25,26,33)
InChIKeyAYSHYCCIFQOWLG-UHFFFAOYSA-N
MW3224.72 g/mol
LogP19.36
Rot. Bonds43
About N-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;N-[3-(dimethylamino)propyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;N-(2-morpholin-4-ylethyl)-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid
N-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;N-[3-(dimethylamino)propyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;N-(2-morpholin-4-ylethyl)-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid (PubChem CID 163441213) has the molecular formula C171H191N47O20 and a molecular weight of 3224.72 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;N-[3-(dimethylamino)propyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;N-(2-morpholin-4-ylethyl)-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid.
Molecular Properties
| Compound Name | N-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;N-[3-(dimethylamino)propyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;N-(2-morpholin-4-ylethyl)-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid |
|---|---|
| PubChem CID | 163441213 |
| Molecular Formula | C171H191N47O20 |
| Molecular Weight | 3224.72 g/mol |
| Exact Mass | 3222.54 |
| IUPAC Name | N-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;N-[3-(dimethylamino)propyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;N-(2-morpholin-4-ylethyl)-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid |
| SMILES | CN(C)CCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cccn4n3)cc2)cc1.CN(C)CCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cccn4n3)cc2)cc1.CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5cccn5n4)cc3)cc2)CC1.CN1CCN(CCNC(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5cccn5n4)cc3)cc2)CC1.O=C(Nc1ccc(C(=O)NCCN2CCOCC2)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1.O=C(Nc1ccc(C(=O)O)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1 |
| InChI | InChI=1S/C31H37N9O3.C30H34N8O4.C29H32N8O3.C29H34N8O3.C28H32N8O3.C24H22N6O4/c1-37-15-17-38(18-16-37)14-12-32-30(41)24-6-10-26(11-7-24)34-31(42)33-25-8-4-23(5-9-25)28-35-29(39-19-21-43-22-20-39)27-3-2-13-40(27)36-28;39-29(31-11-13-36-14-18-41-19-15-36)23-5-9-25(10-6-23)33-30(40)32-24-7-3-22(4-8-24)27-34-28(37-16-20-42-21-17-37)26-2-1-12-38(26)35-27;1-34-13-15-36(16-14-34)28(38)22-6-10-24(11-7-22)31-29(39)30-23-8-4-21(5-9-23)26-32-27(35-17-19-40-20-18-35)25-3-2-12-37(25)33-26;1-35(2)15-4-14-30-28(38)22-8-12-24(13-9-22)32-29(39)31-23-10-6-21(7-11-23)26-33-27(36-17-19-40-20-18-36)25-5-3-16-37(25)34-26;1-34(2)15-13-29-27(37)21-7-11-23(12-8-21)31-28(38)30-22-9-5-20(6-10-22)25-32-26(35-16-18-39-19-17-35)24-4-3-14-36(24)33-25;31-23(32)17-5-9-19(10-6-17)26-24(33)25-18-7-3-16(4-8-18)21-27-22(29-12-14-34-15-13-29)20-2-1-11-30(20)28-21/h2-11,13H,12,14-22H2,1H3,(H,32,41)(H2,33,34,42);1-10,12H,11,13-21H2,(H,31,39)(H2,32,33,40);2-12H,13-20H2,1H3,(H2,30,31,39);3,5-13,16H,4,14-15,17-20H2,1-2H3,(H,30,38)(H2,31,32,39);3-12,14H,13,15-19H2,1-2H3,(H,29,37)(H2,30,31,38);1-11H,12-15H2,(H,31,32)(H2,25,26,33) |
| InChIKey | AYSHYCCIFQOWLG-UHFFFAOYSA-N |
| XLogP | 19.36 |
| TPSA | 705.42 Ų |
| H-Bond Donors | 17 |
| H-Bond Acceptors | 49 |
| Rotatable Bonds | 43 |
| Heavy Atoms | 238 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3224.72 |
| LogP ≤ 5 | 19.36 |
| H-Bond Donors ≤ 5 | 17 |
| H-Bond Acceptors ≤ 10 | 49 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;N-[3-(dimethylamino)propyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;N-(2-morpholin-4-ylethyl)-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;N-[3-(dimethylamino)propyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;N-(2-morpholin-4-ylethyl)-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid (CID 163441213) is N-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;N-[3-(dimethylamino)propyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;N-(2-morpholin-4-ylethyl)-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;N-[3-(dimethylamino)propyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;N-(2-morpholin-4-ylethyl)-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;N-[3-(dimethylamino)propyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;N-(2-morpholin-4-ylethyl)-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid is CN(C)CCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cccn4n3)cc2)cc1.CN(C)CCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cccn4n3)cc2)cc1.CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5cccn5n4)cc3)cc2)CC1.CN1CCN(CCNC(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5cccn5n4)cc3)cc2)CC1.O=C(Nc1ccc(C(=O)NCCN2CCOCC2)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1.O=C(Nc1ccc(C(=O)O)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;N-[3-(dimethylamino)propyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;N-(2-morpholin-4-ylethyl)-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid?
The InChIKey is AYSHYCCIFQOWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N9O3.C30H34N8O4.C29H32N8O3.C29H34N8O3.C28H32N8O3.C24H22N6O4/c1-37-15-17-38(18-16-37)14-12-32-30(41)24-6-10-26(11-7-24)34-31(42)33-25-8-4-23(5-9-25)28-35-29(39-19-21-43-22-20-39)27-3-2-13-40(27)36-28;39-29(31-11-13-36-14-18-41-19-15-36)23-5-9-25(10-6-23)33-30(40)32-24-7-3-22(4-8-24)27-34-28(37-16-20-42-21-17-37)26-2-1-12-38(26)35-27;1-34-13-15-36(16-14-34)28(38)22-6-10-24(11-7-22)31-29(39)30-23-8-4-21(5-9-23)26-32-27(35-17-19-40-20-18-35)25-3-2-12-37(25)33-26;1-35(2)15-4-14-30-28(38)22-8-12-24(13-9-22)32-29(39)31-23-10-6-21(7-11-23)26-33-27(36-17-19-40-20-18-36)25-5-3-16-37(25)34-26;1-34(2)15-13-29-27(37)21-7-11-23(12-8-21)31-28(38)30-22-9-5-20(6-10-22)25-32-26(35-16-18-39-19-17-35)24-4-3-14-36(24)33-25;31-23(32)17-5-9-19(10-6-17)26-24(33)25-18-7-3-16(4-8-18)21-27-22(29-12-14-34-15-13-29)20-2-1-11-30(20)28-21/h2-11,13H,12,14-22H2,1H3,(H,32,41)(H2,33,34,42);1-10,12H,11,13-21H2,(H,31,39)(H2,32,33,40);2-12H,13-20H2,1H3,(H2,30,31,39);3,5-13,16H,4,14-15,17-20H2,1-2H3,(H,30,38)(H2,31,32,39);3-12,14H,13,15-19H2,1-2H3,(H,29,37)(H2,30,31,38);1-11H,12-15H2,(H,31,32)(H2,25,26,33).
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;N-[3-(dimethylamino)propyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;N-(2-morpholin-4-ylethyl)-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid?
N-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;N-[3-(dimethylamino)propyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;N-(2-morpholin-4-ylethyl)-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid has a molecular weight of 3224.72 g/mol, XLogP of 19.36, 43 rotatable bonds, 17 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;N-[3-(dimethylamino)propyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;N-(2-morpholin-4-ylethyl)-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 163441213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 163441213 — identifiers, structure, computed properties (public domain)
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