1-(4-fluorophenyl)-3-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea

C29H33FN8O4S — CID 72549107

IUPAC1-(4-fluorophenyl)-3-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea
SMILESCS(=O)(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(F)cc5)cc4)nn3c2)CC1
InChIInChI=1S/C29H33FN8O4S/c1-43(40,41)37-12-10-35(11-13-37)19-21-18-26-28(36-14-16-42-17-15-36)33-27(34-38(26)20-21)22-2-6-24(7-3-22)31-29(39)32-25-8-4-23(30)5-9-25/h2-9,18,20H,10-17,19H2,1H3,(H2,31,32,39)
InChIKeyZOEXBICCWJEIHU-UHFFFAOYSA-N
MW608.70 g/mol
LogP3.09
Rot. Bonds7

About 1-(4-fluorophenyl)-3-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea

1-(4-fluorophenyl)-3-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea (PubChem CID 72549107) has the molecular formula C29H33FN8O4S and a molecular weight of 608.70 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea
PubChem CID72549107
Molecular FormulaC29H33FN8O4S
Molecular Weight608.70 g/mol
Exact Mass608.23
IUPAC Name1-(4-fluorophenyl)-3-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea
SMILESCS(=O)(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(F)cc5)cc4)nn3c2)CC1
InChIInChI=1S/C29H33FN8O4S/c1-43(40,41)37-12-10-35(11-13-37)19-21-18-26-28(36-14-16-42-17-15-36)33-27(34-38(26)20-21)22-2-6-24(7-3-22)31-29(39)32-25-8-4-23(30)5-9-25/h2-9,18,20H,10-17,19H2,1H3,(H2,31,32,39)
InChIKeyZOEXBICCWJEIHU-UHFFFAOYSA-N
XLogP3.09
TPSA124.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.70
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea (CID 72549107) is 1-(4-fluorophenyl)-3-[4-[6-[(4-methylsulfonylpiperazin-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-fluorophenyl)-3-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea is CS(=O)(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(F)cc5)cc4)nn3c2)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea?
The InChIKey is ZOEXBICCWJEIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN8O4S/c1-43(40,41)37-12-10-35(11-13-37)19-21-18-26-28(36-14-16-42-17-15-36)33-27(34-38(26)20-21)22-2-6-24(7-3-22)31-29(39)32-25-8-4-23(30)5-9-25/h2-9,18,20H,10-17,19H2,1H3,(H2,31,32,39).
What are the key properties of 1-(4-fluorophenyl)-3-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea?
1-(4-fluorophenyl)-3-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea has a molecular weight of 608.70 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea is sourced from PubChem (CID 72549107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).