benzyl cyanate;1-benzyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]urea;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline

C48H42N14O2 — CID 160885206

IUPACbenzyl cyanate;1-benzyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]urea;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline
SMILESCn1cc(-c2cc3c(-c4ccc(N)cc4)ncnn3c2)cn1.Cn1cc(-c2cc3c(-c4ccc(NC(=O)NCc5ccccc5)cc4)ncnn3c2)cn1.N#COCc1ccccc1
InChIInChI=1S/C24H21N7O.C16H14N6.C8H7NO/c1-30-14-20(13-27-30)19-11-22-23(26-16-28-31(22)15-19)18-7-9-21(10-8-18)29-24(32)25-12-17-5-3-2-4-6-17;1-21-8-13(7-19-21)12-6-15-16(18-10-20-22(15)9-12)11-2-4-14(17)5-3-11;9-7-10-6-8-4-2-1-3-5-8/h2-11,13-16H,12H2,1H3,(H2,25,29,32);2-10H,17H2,1H3;1-5H,6H2
InChIKeySNNWHLVUSBINFJ-UHFFFAOYSA-N
MW846.96 g/mol
LogP8.18
Rot. Bonds9

About benzyl cyanate;1-benzyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]urea;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline

benzyl cyanate;1-benzyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]urea;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline (PubChem CID 160885206) has the molecular formula C48H42N14O2 and a molecular weight of 846.96 g/mol. Its IUPAC name is benzyl cyanate;1-benzyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]urea;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline.

Molecular Properties

Compound Namebenzyl cyanate;1-benzyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]urea;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline
PubChem CID160885206
Molecular FormulaC48H42N14O2
Molecular Weight846.96 g/mol
Exact Mass846.36
IUPAC Namebenzyl cyanate;1-benzyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]urea;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline
SMILESCn1cc(-c2cc3c(-c4ccc(N)cc4)ncnn3c2)cn1.Cn1cc(-c2cc3c(-c4ccc(NC(=O)NCc5ccccc5)cc4)ncnn3c2)cn1.N#COCc1ccccc1
InChIInChI=1S/C24H21N7O.C16H14N6.C8H7NO/c1-30-14-20(13-27-30)19-11-22-23(26-16-28-31(22)15-19)18-7-9-21(10-8-18)29-24(32)25-12-17-5-3-2-4-6-17;1-21-8-13(7-19-21)12-6-15-16(18-10-20-22(15)9-12)11-2-4-14(17)5-3-11;9-7-10-6-8-4-2-1-3-5-8/h2-11,13-16H,12H2,1H3,(H2,25,29,32);2-10H,17H2,1H3;1-5H,6H2
InChIKeySNNWHLVUSBINFJ-UHFFFAOYSA-N
XLogP8.18
TPSA196.19 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.96
LogP ≤ 58.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze benzyl cyanate;1-benzyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]urea;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline with MolForge

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Related Compounds

2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide
CID 126492057
4-cyano-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfinamide
CID 138715698
4-chloro-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]benzenesulfinamide
CID 138715674
N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]propane-2-sulfonamide
CID 126492040
3-methyl-N-[(4-methylphenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118698067
1-(4-methylphenyl)-3-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]urea
CID 121196495
3-(aminomethyl)-N-[(4-methylphenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118698023
2-(4-chlorophenyl)-2-hydroxy-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide;2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2-oxoacetamide
CID 159064937
1-(1-benzylpyrazol-4-yl)-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 56818896
2-[4-[[[4-(2-methoxyphenyl)-3-(1-methylpyrazol-4-yl)phenyl]carbamoylamino]methyl]phenyl]acetic acid
CID 157347602
N-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-6-yl)phenyl]methyl]prop-2-enamide
CID 163209198
1-(4-butoxyphenyl)-3-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]urea
CID 122275516

Frequently Asked Questions

What is the IUPAC name of benzyl cyanate;1-benzyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]urea;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline?
The IUPAC name of benzyl cyanate;1-benzyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]urea;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline (CID 160885206) is benzyl cyanate;1-benzyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]urea;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline.
What is the SMILES notation for benzyl cyanate;1-benzyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]urea;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline?
The canonical SMILES for benzyl cyanate;1-benzyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]urea;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline is Cn1cc(-c2cc3c(-c4ccc(N)cc4)ncnn3c2)cn1.Cn1cc(-c2cc3c(-c4ccc(NC(=O)NCc5ccccc5)cc4)ncnn3c2)cn1.N#COCc1ccccc1.
What is the InChIKey of benzyl cyanate;1-benzyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]urea;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline?
The InChIKey is SNNWHLVUSBINFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O.C16H14N6.C8H7NO/c1-30-14-20(13-27-30)19-11-22-23(26-16-28-31(22)15-19)18-7-9-21(10-8-18)29-24(32)25-12-17-5-3-2-4-6-17;1-21-8-13(7-19-21)12-6-15-16(18-10-20-22(15)9-12)11-2-4-14(17)5-3-11;9-7-10-6-8-4-2-1-3-5-8/h2-11,13-16H,12H2,1H3,(H2,25,29,32);2-10H,17H2,1H3;1-5H,6H2.
What are the key properties of benzyl cyanate;1-benzyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]urea;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline?
benzyl cyanate;1-benzyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]urea;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline has a molecular weight of 846.96 g/mol, XLogP of 8.18, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl cyanate;1-benzyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]urea;4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]aniline is sourced from PubChem (CID 160885206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).