1-ethyl-3-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;methanesulfonic acid

C26H36F3N9O7S2 — CID 72550228

IUPAC1-ethyl-3-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;methanesulfonic acid
SMILESCCNC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3cc(CN4CCN(S(C)(=O)=O)CC4)cn3n2)cn1.CS(=O)(=O)O
InChIInChI=1S/C25H32F3N9O4S.CH4O3S/c1-3-29-24(38)31-21-13-19(25(26,27)28)18(14-30-21)22-32-23(35-8-10-41-11-9-35)20-12-17(16-37(20)33-22)15-34-4-6-36(7-5-34)42(2,39)40;1-5(2,3)4/h12-14,16H,3-11,15H2,1-2H3,(H2,29,30,31,38);1H3,(H,2,3,4)
InChIKeyNOYSRKNZPSRTQX-UHFFFAOYSA-N
MW707.76 g/mol
LogP1.37
Rot. Bonds7

About 1-ethyl-3-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;methanesulfonic acid

1-ethyl-3-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;methanesulfonic acid (PubChem CID 72550228) has the molecular formula C26H36F3N9O7S2 and a molecular weight of 707.76 g/mol. Its IUPAC name is 1-ethyl-3-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;methanesulfonic acid.

Molecular Properties

Compound Name1-ethyl-3-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;methanesulfonic acid
PubChem CID72550228
Molecular FormulaC26H36F3N9O7S2
Molecular Weight707.76 g/mol
Exact Mass707.21
IUPAC Name1-ethyl-3-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;methanesulfonic acid
SMILESCCNC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3cc(CN4CCN(S(C)(=O)=O)CC4)cn3n2)cn1.CS(=O)(=O)O
InChIInChI=1S/C25H32F3N9O4S.CH4O3S/c1-3-29-24(38)31-21-13-19(25(26,27)28)18(14-30-21)22-32-23(35-8-10-41-11-9-35)20-12-17(16-37(20)33-22)15-34-4-6-36(7-5-34)42(2,39)40;1-5(2,3)4/h12-14,16H,3-11,15H2,1-2H3,(H2,29,30,31,38);1H3,(H,2,3,4)
InChIKeyNOYSRKNZPSRTQX-UHFFFAOYSA-N
XLogP1.37
TPSA191.67 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.76
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;methanesulfonic acid?
The IUPAC name of 1-ethyl-3-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;methanesulfonic acid (CID 72550228) is 1-ethyl-3-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;methanesulfonic acid.
What is the SMILES notation for 1-ethyl-3-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;methanesulfonic acid?
The canonical SMILES for 1-ethyl-3-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;methanesulfonic acid is CCNC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3cc(CN4CCN(S(C)(=O)=O)CC4)cn3n2)cn1.CS(=O)(=O)O.
What is the InChIKey of 1-ethyl-3-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;methanesulfonic acid?
The InChIKey is NOYSRKNZPSRTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N9O4S.CH4O3S/c1-3-29-24(38)31-21-13-19(25(26,27)28)18(14-30-21)22-32-23(35-8-10-41-11-9-35)20-12-17(16-37(20)33-22)15-34-4-6-36(7-5-34)42(2,39)40;1-5(2,3)4/h12-14,16H,3-11,15H2,1-2H3,(H2,29,30,31,38);1H3,(H,2,3,4).
What are the key properties of 1-ethyl-3-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;methanesulfonic acid?
1-ethyl-3-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;methanesulfonic acid has a molecular weight of 707.76 g/mol, XLogP of 1.37, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea;methanesulfonic acid is sourced from PubChem (CID 72550228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).