4-[[4-(7-tert-butyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid;1-[4-(7-tert-butyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]urea;methane;1-methylpiperazine

C70H94N16O7 — CID 159164191

About 4-[[4-(7-tert-butyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid;1-[4-(7-tert-butyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]urea;methane;1-methylpiperazine

4-[[4-(7-tert-butyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid;1-[4-(7-tert-butyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]urea;methane;1-methylpiperazine (PubChem CID 159164191) has the molecular formula C70H94N16O7 and a molecular weight of 1271.63 g/mol. Its IUPAC name is 4-[[4-(7-tert-butyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid;1-[4-(7-tert-butyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]urea;methane;1-methylpiperazine.

Molecular Properties

• Compound Name: 4-[[4-(7-tert-butyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid;1-[4-(7-tert-butyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]urea;methane;1-methylpiperazine
• PubChem CID: 159164191
• Molecular Formula: C70H94N16O7
• Molecular Weight: 1271.63 g/mol
• Exact Mass: 1270.75
• IUPAC Name: 4-[[4-(7-tert-butyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid;1-[4-(7-tert-butyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]urea;methane;1-methylpiperazine
• SMILES: C.C.CC(C)(C)c1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)O)cc4)cc3)nn12.CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5ccc(C(C)(C)C)n5n4)cc3)cc2)CC1.CN1CCNCC1
• InChI: InChI=1S/C35H44N8O3.C28H30N6O4.C5H12N2.2CH4/c1-35(2,3)30-15-14-29-32(41-20-22-46-23-21-41)38-31(39-43(29)30)24-6-10-26(11-7-24)36-34(45)37-27-12-8-25(9-13-27)33(44)42-18-16-28(17-19-42)40(4)5;1-28(2,3)23-13-12-22-25(33-14-16-38-17-15-33)31-24(32-34(22)23)18-4-8-20(9-5-18)29-27(37)30-21-10-6-19(7-11-21)26(35)36;1-7-4-2-6-3-5-7;;/h6-15,28H,16-23H2,1-5H3,(H2,36,37,45);4-13H,14-17H2,1-3H3,(H,35,36)(H2,29,30,37);6H,2-5H2,1H3;2*1H4
• InChIKey: KKWCUFGACQPTRL-UHFFFAOYSA-N
• XLogP: 11.01
• TPSA: 243.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1271.63
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of 4-[[4-(7-tert-butyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid;1-[4-(7-tert-butyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]urea;methane;1-methylpiperazine (CID 159164191) is 4-[[4-(7-tert-butyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid;1-[4-(7-tert-butyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]urea;methane;1-methylpiperazine.

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

The canonical SMILES for 4-[[4-(7-tert-butyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid;1-[4-(7-tert-butyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]urea;methane;1-methylpiperazine is C.C.CC(C)(C)c1ccc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)O)cc4)cc3)nn12.CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5ccc(C(C)(C)C)n5n4)cc3)cc2)CC1.CN1CCNCC1.

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

The InChIKey is KKWCUFGACQPTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N8O3.C28H30N6O4.C5H12N2.2CH4/c1-35(2,3)30-15-14-29-32(41-20-22-46-23-21-41)38-31(39-43(29)30)24-6-10-26(11-7-24)36-34(45)37-27-12-8-25(9-13-27)33(44)42-18-16-28(17-19-42)40(4)5;1-28(2,3)23-13-12-22-25(33-14-16-38-17-15-33)31-24(32-34(22)23)18-4-8-20(9-5-18)29-27(37)30-21-10-6-19(7-11-21)26(35)36;1-7-4-2-6-3-5-7;;/h6-15,28H,16-23H2,1-5H3,(H2,36,37,45);4-13H,14-17H2,1-3H3,(H,35,36)(H2,29,30,37);6H,2-5H2,1H3;2*1H4.

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

4-[[4-(7-tert-butyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid;1-[4-(7-tert-butyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]urea;methane;1-methylpiperazine has a molecular weight of 1271.63 g/mol, XLogP of 11.01, 11 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(7-tert-butyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid;1-[4-(7-tert-butyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]urea;methane;1-methylpiperazine is sourced from PubChem (CID 159164191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).