tert-butyl N-[[4-[6-(2,2-dimethylmorpholin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate

C25H33N5O3 — CID 167327344

IUPACtert-butyl N-[[4-[6-(2,2-dimethylmorpholin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate
SMILESCc1cc(-c2ncnn3cc(N4CCOC(C)(C)C4)cc23)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C25H33N5O3/c1-17-11-18(7-8-19(17)13-26-23(31)33-24(2,3)4)22-21-12-20(14-30(21)28-16-27-22)29-9-10-32-25(5,6)15-29/h7-8,11-12,14,16H,9-10,13,15H2,1-6H3,(H,26,31)
InChIKeyYAKPQZASMZDSMD-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.34
Rot. Bonds4

About tert-butyl N-[[4-[6-(2,2-dimethylmorpholin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate

tert-butyl N-[[4-[6-(2,2-dimethylmorpholin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate (PubChem CID 167327344) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is tert-butyl N-[[4-[6-(2,2-dimethylmorpholin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[6-(2,2-dimethylmorpholin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate
PubChem CID167327344
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Nametert-butyl N-[[4-[6-(2,2-dimethylmorpholin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate
SMILESCc1cc(-c2ncnn3cc(N4CCOC(C)(C)C4)cc23)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C25H33N5O3/c1-17-11-18(7-8-19(17)13-26-23(31)33-24(2,3)4)22-21-12-20(14-30(21)28-16-27-22)29-9-10-32-25(5,6)15-29/h7-8,11-12,14,16H,9-10,13,15H2,1-6H3,(H,26,31)
InChIKeyYAKPQZASMZDSMD-UHFFFAOYSA-N
XLogP4.34
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[[4-[6-(3-hydroxypropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate
CID 166117401
tert-butyl N-[[4-[6-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethoxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate
CID 166117483
tert-butyl N-[[4-[6-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]propoxymethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate
CID 166116787
tert-butyl N-[[2-fluoro-4-[6-(4-oxobutyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]carbamate
CID 166117690
tert-butyl N-[[2-fluoro-4-[6-(4-hydroxybut-1-ynyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]carbamate
CID 166116836
tert-butyl N-[[4-[6-[(2S)-3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-fluoropropoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate
CID 175601289
5-tert-butyl-N-[[4-[6-[4-[1-[[[4-(2,6-dioxopiperidin-3-yl)oxybenzoyl]amino]methyl]cyclopropanecarbonyl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 166117472
tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 123566477
tert-butyl N-[[4-(2-chloro-5-methylpyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;2,4-dichloro-5-methylpyrimidine
CID 161443949
5-tert-butyl-N-[[4-[6-[4-[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-1-yl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 174216475
tert-butyl N-[(4-hydroxy-2-methylphenyl)methyl]carbamate
CID 136664415
5-tert-butyl-N-[[4-[6-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)oxybenzoyl]piperidin-2-yl]acetyl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 166116828

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[6-(2,2-dimethylmorpholin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[6-(2,2-dimethylmorpholin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate (CID 167327344) is tert-butyl N-[[4-[6-(2,2-dimethylmorpholin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[6-(2,2-dimethylmorpholin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[6-(2,2-dimethylmorpholin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate is Cc1cc(-c2ncnn3cc(N4CCOC(C)(C)C4)cc23)ccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-[6-(2,2-dimethylmorpholin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate?
The InChIKey is YAKPQZASMZDSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-17-11-18(7-8-19(17)13-26-23(31)33-24(2,3)4)22-21-12-20(14-30(21)28-16-27-22)29-9-10-32-25(5,6)15-29/h7-8,11-12,14,16H,9-10,13,15H2,1-6H3,(H,26,31).
What are the key properties of tert-butyl N-[[4-[6-(2,2-dimethylmorpholin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate?
tert-butyl N-[[4-[6-(2,2-dimethylmorpholin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate has a molecular weight of 451.57 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[6-(2,2-dimethylmorpholin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate is sourced from PubChem (CID 167327344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).