1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;N,N-dimethylpiperidin-4-amine;methane;4-[[4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid

C66H86N16O7 — CID 159819133

About 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;N,N-dimethylpiperidin-4-amine;methane;4-[[4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid

1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;N,N-dimethylpiperidin-4-amine;methane;4-[[4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid (PubChem CID 159819133) has the molecular formula C66H86N16O7 and a molecular weight of 1215.52 g/mol. Its IUPAC name is 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;N,N-dimethylpiperidin-4-amine;methane;4-[[4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid.

Molecular Properties

• Compound Name: 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;N,N-dimethylpiperidin-4-amine;methane;4-[[4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid
• PubChem CID: 159819133
• Molecular Formula: C66H86N16O7
• Molecular Weight: 1215.52 g/mol
• Exact Mass: 1214.69
• IUPAC Name: 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;N,N-dimethylpiperidin-4-amine;methane;4-[[4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid
• SMILES: C.C.CN(C)C1CCNCC1.Cc1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCC(N(C)C)CC5)cc4)cc3)nn12.Cc1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)O)cc4)cc3)nn12
• InChI: InChI=1S/C32H38N8O3.C25H24N6O4.C7H16N2.2CH4/c1-22-4-13-28-30(38-18-20-43-21-19-38)35-29(36-40(22)28)23-5-9-25(10-6-23)33-32(42)34-26-11-7-24(8-12-26)31(41)39-16-14-27(15-17-39)37(2)3;1-16-2-11-21-23(30-12-14-35-15-13-30)28-22(29-31(16)21)17-3-7-19(8-4-17)26-25(34)27-20-9-5-18(6-10-20)24(32)33;1-9(2)7-3-5-8-6-4-7;;/h4-13,27H,14-21H2,1-3H3,(H2,33,34,42);2-11H,12-15H2,1H3,(H,32,33)(H2,26,27,34);7-8H,3-6H2,1-2H3;2*1H4
• InChIKey: NLZSVTLPXMDDKG-UHFFFAOYSA-N
• XLogP: 9.81
• TPSA: 243.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1215.52
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;N,N-dimethylpiperidin-4-amine;methane;4-[[4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid?

The IUPAC name of 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;N,N-dimethylpiperidin-4-amine;methane;4-[[4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid (CID 159819133) is 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;N,N-dimethylpiperidin-4-amine;methane;4-[[4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid.

What is the SMILES notation for 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;N,N-dimethylpiperidin-4-amine;methane;4-[[4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid?

The canonical SMILES for 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;N,N-dimethylpiperidin-4-amine;methane;4-[[4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid is C.C.CN(C)C1CCNCC1.Cc1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCC(N(C)C)CC5)cc4)cc3)nn12.Cc1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)O)cc4)cc3)nn12.

What is the InChIKey of 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;N,N-dimethylpiperidin-4-amine;methane;4-[[4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid?

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

What are the key properties of 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;N,N-dimethylpiperidin-4-amine;methane;4-[[4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid?

1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;N,N-dimethylpiperidin-4-amine;methane;4-[[4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid has a molecular weight of 1215.52 g/mol, XLogP of 9.81, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;N,N-dimethylpiperidin-4-amine;methane;4-[[4-(7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 159819133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).