tert-butyl N-[[4-[6-(3-hydroxypropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate

C22H28N4O4 — CID 166117401

IUPACtert-butyl N-[[4-[6-(3-hydroxypropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate
SMILESCc1cc(-c2ncnn3cc(OCCCO)cc23)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C22H28N4O4/c1-15-10-16(6-7-17(15)12-23-21(28)30-22(2,3)4)20-19-11-18(29-9-5-8-27)13-26(19)25-14-24-20/h6-7,10-11,13-14,27H,5,8-9,12H2,1-4H3,(H,23,28)
InChIKeyFHZAFKPUXSUTGJ-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.49
Rot. Bonds7

About tert-butyl N-[[4-[6-(3-hydroxypropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate

tert-butyl N-[[4-[6-(3-hydroxypropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate (PubChem CID 166117401) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is tert-butyl N-[[4-[6-(3-hydroxypropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[6-(3-hydroxypropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate
PubChem CID166117401
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Nametert-butyl N-[[4-[6-(3-hydroxypropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate
SMILESCc1cc(-c2ncnn3cc(OCCCO)cc23)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C22H28N4O4/c1-15-10-16(6-7-17(15)12-23-21(28)30-22(2,3)4)20-19-11-18(29-9-5-8-27)13-26(19)25-14-24-20/h6-7,10-11,13-14,27H,5,8-9,12H2,1-4H3,(H,23,28)
InChIKeyFHZAFKPUXSUTGJ-UHFFFAOYSA-N
XLogP3.49
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
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-[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-[[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-[(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
tert-butyl N-[(4-hydroxy-2-methylphenyl)methyl]carbamate
CID 136664415
tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479
[4-[6-[(E)-4-[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]phenyl]but-3-enyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methylcarbamic acid
CID 174216392
tert-butyl N-[[4-[2-(4-formylphenyl)pyrazolo[3,4-b]pyridin-4-yl]-2-methylphenyl]methyl]carbamate
CID 166117198
tert-butyl N-[[4-[2-(4-formylphenyl)pyrazolo[4,3-b]pyridin-7-yl]-2-methylphenyl]methyl]carbamate
CID 166116899
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[6-(3-hydroxypropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[6-(3-hydroxypropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate (CID 166117401) is tert-butyl N-[[4-[6-(3-hydroxypropoxy)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-(3-hydroxypropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[6-(3-hydroxypropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate is Cc1cc(-c2ncnn3cc(OCCCO)cc23)ccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-[6-(3-hydroxypropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate?
The InChIKey is FHZAFKPUXSUTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-15-10-16(6-7-17(15)12-23-21(28)30-22(2,3)4)20-19-11-18(29-9-5-8-27)13-26(19)25-14-24-20/h6-7,10-11,13-14,27H,5,8-9,12H2,1-4H3,(H,23,28).
What are the key properties of tert-butyl N-[[4-[6-(3-hydroxypropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate?
tert-butyl N-[[4-[6-(3-hydroxypropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate has a molecular weight of 412.49 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[6-(3-hydroxypropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamate is sourced from PubChem (CID 166117401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).