4-aminobenzoic acid;1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;N,N-dimethylpiperidin-4-amine;methane;4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline;4-[[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]carbamoylamino]benzoic acid

C91H116N22O10 — CID 158011308

About 4-aminobenzoic acid;1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;N,N-dimethylpiperidin-4-amine;methane;4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline;4-[[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]carbamoylamino]benzoic acid

4-aminobenzoic acid;1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;N,N-dimethylpiperidin-4-amine;methane;4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline;4-[[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]carbamoylamino]benzoic acid (PubChem CID 158011308) has the molecular formula C91H116N22O10 and a molecular weight of 1678.07 g/mol. Its IUPAC name is 4-aminobenzoic acid;1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;N,N-dimethylpiperidin-4-amine;methane;4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline;4-[[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]carbamoylamino]benzoic acid.

Molecular Properties

• Compound Name: 4-aminobenzoic acid;1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;N,N-dimethylpiperidin-4-amine;methane;4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline;4-[[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]carbamoylamino]benzoic acid
• PubChem CID: 158011308
• Molecular Formula: C91H116N22O10
• Molecular Weight: 1678.07 g/mol
• Exact Mass: 1676.92
• IUPAC Name: 4-aminobenzoic acid;1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;N,N-dimethylpiperidin-4-amine;methane;4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline;4-[[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]carbamoylamino]benzoic acid
• SMILES: C.C.C.CN(C)C1CCNCC1.C[C@@H]1COCCN1c1nc(-c2ccc(N)cc2)nn2cccc12.C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCC(N(C)C)CC4)cc3)cc2)nn2cccc12.C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)O)cc3)cc2)nn2cccc12.Nc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C32H38N8O3.C25H24N6O4.C17H19N5O.C7H16N2.C7H7NO2.3CH4/c1-22-21-43-20-19-39(22)30-28-5-4-16-40(28)36-29(35-30)23-6-10-25(11-7-23)33-32(42)34-26-12-8-24(9-13-26)31(41)38-17-14-27(15-18-38)37(2)3;1-16-15-35-14-13-30(16)23-21-3-2-12-31(21)29-22(28-23)17-4-8-19(9-5-17)26-25(34)27-20-10-6-18(7-11-20)24(32)33;1-12-11-23-10-9-21(12)17-15-3-2-8-22(15)20-16(19-17)13-4-6-14(18)7-5-13;1-9(2)7-3-5-8-6-4-7;8-6-3-1-5(2-4-6)7(9)10;;;/h4-13,16,22,27H,14-15,17-21H2,1-3H3,(H2,33,34,42);2-12,16H,13-15H2,1H3,(H,32,33)(H2,26,27,34);2-8,12H,9-11,18H2,1H3;7-8H,3-6H2,1-2H3;1-4H,8H2,(H,9,10);3*1H4/t22-;16-;12-;;;;;/m111...../s1
• InChIKey: FEXNHKZEBUPTGP-SUGOXGHRSA-N
• XLogP: 13.77
• TPSA: 375.70 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1678.07
LogP ≤ 5	13.77
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzoic acid;1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;N,N-dimethylpiperidin-4-amine;methane;4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline;4-[[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]carbamoylamino]benzoic acid?

The IUPAC name of 4-aminobenzoic acid;1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;N,N-dimethylpiperidin-4-amine;methane;4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline;4-[[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]carbamoylamino]benzoic acid (CID 158011308) is 4-aminobenzoic acid;1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;N,N-dimethylpiperidin-4-amine;methane;4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline;4-[[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]carbamoylamino]benzoic acid.

What is the SMILES notation for 4-aminobenzoic acid;1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;N,N-dimethylpiperidin-4-amine;methane;4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline;4-[[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]carbamoylamino]benzoic acid?

The canonical SMILES for 4-aminobenzoic acid;1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;N,N-dimethylpiperidin-4-amine;methane;4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline;4-[[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]carbamoylamino]benzoic acid is C.C.C.CN(C)C1CCNCC1.C[C@@H]1COCCN1c1nc(-c2ccc(N)cc2)nn2cccc12.C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCC(N(C)C)CC4)cc3)cc2)nn2cccc12.C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)O)cc3)cc2)nn2cccc12.Nc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-aminobenzoic acid;1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;N,N-dimethylpiperidin-4-amine;methane;4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline;4-[[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]carbamoylamino]benzoic acid?

The InChIKey is FEXNHKZEBUPTGP-SUGOXGHRSA-N. The full InChI is InChI=1S/C32H38N8O3.C25H24N6O4.C17H19N5O.C7H16N2.C7H7NO2.3CH4/c1-22-21-43-20-19-39(22)30-28-5-4-16-40(28)36-29(35-30)23-6-10-25(11-7-23)33-32(42)34-26-12-8-24(9-13-26)31(41)38-17-14-27(15-18-38)37(2)3;1-16-15-35-14-13-30(16)23-21-3-2-12-31(21)29-22(28-23)17-4-8-19(9-5-17)26-25(34)27-20-10-6-18(7-11-20)24(32)33;1-12-11-23-10-9-21(12)17-15-3-2-8-22(15)20-16(19-17)13-4-6-14(18)7-5-13;1-9(2)7-3-5-8-6-4-7;8-6-3-1-5(2-4-6)7(9)10;;;/h4-13,16,22,27H,14-15,17-21H2,1-3H3,(H2,33,34,42);2-12,16H,13-15H2,1H3,(H,32,33)(H2,26,27,34);2-8,12H,9-11,18H2,1H3;7-8H,3-6H2,1-2H3;1-4H,8H2,(H,9,10);3*1H4/t22-;16-;12-;;;;;/m111...../s1.

What are the key properties of 4-aminobenzoic acid;1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;N,N-dimethylpiperidin-4-amine;methane;4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline;4-[[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]carbamoylamino]benzoic acid?

4-aminobenzoic acid;1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;N,N-dimethylpiperidin-4-amine;methane;4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline;4-[[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]carbamoylamino]benzoic acid has a molecular weight of 1678.07 g/mol, XLogP of 13.77, 15 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-aminobenzoic acid;1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;N,N-dimethylpiperidin-4-amine;methane;4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline;4-[[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 158011308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).