[3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol;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-methylpiperazine-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;bis(sulfur dioxide)

C92H117N25O12S2 — CID 157137354

About [3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol;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-methylpiperazine-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;bis(sulfur dioxide)

[3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol;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-methylpiperazine-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;bis(sulfur dioxide) (PubChem CID 157137354) has the molecular formula C92H117N25O12S2 and a molecular weight of 1829.24 g/mol. Its IUPAC name is [3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol;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-methylpiperazine-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;bis(sulfur dioxide).

Molecular Properties

• Compound Name: [3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol;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-methylpiperazine-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;bis(sulfur dioxide)
• PubChem CID: 157137354
• Molecular Formula: C92H117N25O12S2
• Molecular Weight: 1829.24 g/mol
• Exact Mass: 1827.88
• IUPAC Name: [3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol;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-methylpiperazine-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;bis(sulfur dioxide)
• SMILES: CN(C)Cc1cc2c(N3CCOCC3)nc(-c3cccc(CO)c3)nn2c1.CN1CCN(Cc2cc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(C(=O)N6CCC(N(C)C)CC6)cc5)cc4)nn3c2)CC1.CN1CCN(Cc2cc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(C(=O)N6CCN(C)CC6)cc5)cc4)nn3c2)CC1.O=S=O.O=S=O
• InChI: InChI=1S/C37H48N10O3.C35H44N10O3.C20H25N5O2.2O2S/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;1-40-11-15-42(16-12-40)24-26-23-31-33(43-19-21-48-22-20-43)38-32(39-45(31)25-26)27-3-7-29(8-4-27)36-35(47)37-30-9-5-28(6-10-30)34(46)44-17-13-41(2)14-18-44;1-23(2)12-16-11-18-20(24-6-8-27-9-7-24)21-19(22-25(18)13-16)17-5-3-4-15(10-17)14-26;2*1-3-2/h4-11,24,26,32H,12-23,25H2,1-3H3,(H2,38,39,49);3-10,23,25H,11-22,24H2,1-2H3,(H2,36,37,47);3-5,10-11,13,26H,6-9,12,14H2,1-2H3
• InChIKey: AJTVBJDMCPBFQX-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 362.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 20
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1829.24
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of [3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol;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-methylpiperazine-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;bis(sulfur dioxide)?

The IUPAC name of [3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol;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-methylpiperazine-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;bis(sulfur dioxide) (CID 157137354) is [3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol;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-methylpiperazine-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;bis(sulfur dioxide).

What is the SMILES notation for [3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol;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-methylpiperazine-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;bis(sulfur dioxide)?

The canonical SMILES for [3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol;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-methylpiperazine-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;bis(sulfur dioxide) is CN(C)Cc1cc2c(N3CCOCC3)nc(-c3cccc(CO)c3)nn2c1.CN1CCN(Cc2cc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(C(=O)N6CCC(N(C)C)CC6)cc5)cc4)nn3c2)CC1.CN1CCN(Cc2cc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(C(=O)N6CCN(C)CC6)cc5)cc4)nn3c2)CC1.O=S=O.O=S=O.

What is the InChIKey of [3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol;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-methylpiperazine-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;bis(sulfur dioxide)?

The InChIKey is AJTVBJDMCPBFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N10O3.C35H44N10O3.C20H25N5O2.2O2S/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;1-40-11-15-42(16-12-40)24-26-23-31-33(43-19-21-48-22-20-43)38-32(39-45(31)25-26)27-3-7-29(8-4-27)36-35(47)37-30-9-5-28(6-10-30)34(46)44-17-13-41(2)14-18-44;1-23(2)12-16-11-18-20(24-6-8-27-9-7-24)21-19(22-25(18)13-16)17-5-3-4-15(10-17)14-26;2*1-3-2/h4-11,24,26,32H,12-23,25H2,1-3H3,(H2,38,39,49);3-10,23,25H,11-22,24H2,1-2H3,(H2,36,37,47);3-5,10-11,13,26H,6-9,12,14H2,1-2H3;;.

What are the key properties of [3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol;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-methylpiperazine-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;bis(sulfur dioxide)?

[3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol;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-methylpiperazine-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;bis(sulfur dioxide) has a molecular weight of 1829.24 g/mol, XLogP of 7.25, 20 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol;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-methylpiperazine-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;bis(sulfur dioxide) is sourced from PubChem (CID 157137354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).