1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea

C37H48N10O3 — CID 118084841

About 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea

1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea (PubChem CID 118084841) has the molecular formula C37H48N10O3 and a molecular weight of 680.86 g/mol. Its IUPAC name is 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea
• PubChem CID: 118084841
• Molecular Formula: C37H48N10O3
• Molecular Weight: 680.86 g/mol
• Exact Mass: 680.39
• IUPAC Name: 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea
• SMILES: CN1CCN(Cc2cc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(C(=O)N6CCC(N(C)C)CC6)cc5)cc4)nn3c2)CC1
• InChI: InChI=1S/C37H48N10O3/c1-42(2)32-12-14-46(15-13-32)36(48)29-6-10-31(11-7-29)39-37(49)38-30-8-4-28(5-9-30)34-40-35(45-20-22-50-23-21-45)33-24-27(26-47(33)41-34)25-44-18-16-43(3)17-19-44/h4-11,24,26,32H,12-23,25H2,1-3H3,(H2,38,39,49)
• InChIKey: AEVXEMBUKQIOHG-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 113.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.86
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea?

The IUPAC name of 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea (CID 118084841) is 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea.

What is the SMILES notation for 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea?

The canonical SMILES for 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea is CN1CCN(Cc2cc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(C(=O)N6CCC(N(C)C)CC6)cc5)cc4)nn3c2)CC1.

What is the InChIKey of 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea?

The InChIKey is AEVXEMBUKQIOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N10O3/c1-42(2)32-12-14-46(15-13-32)36(48)29-6-10-31(11-7-29)39-37(49)38-30-8-4-28(5-9-30)34-40-35(45-20-22-50-23-21-45)33-24-27(26-47(33)41-34)25-44-18-16-43(3)17-19-44/h4-11,24,26,32H,12-23,25H2,1-3H3,(H2,38,39,49).

What are the key properties of 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea?

1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea has a molecular weight of 680.86 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea is sourced from PubChem (CID 118084841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).