tert-butyl 4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxyazepane-1-carboxylate

C17H25N5O3 — CID 58529537

IUPACtert-butyl 4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxyazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(O)(c2ccc3c(N)ncnn23)CC1
InChIInChI=1S/C17H25N5O3/c1-16(2,3)25-15(23)21-9-4-7-17(24,8-10-21)13-6-5-12-14(18)19-11-20-22(12)13/h5-6,11,24H,4,7-10H2,1-3H3,(H2,18,19,20)
InChIKeyXKBQQJDBWJYMNV-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.92
Rot. Bonds1

About tert-butyl 4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxyazepane-1-carboxylate

tert-butyl 4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxyazepane-1-carboxylate (PubChem CID 58529537) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is tert-butyl 4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxyazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxyazepane-1-carboxylate
PubChem CID58529537
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Nametert-butyl 4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxyazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(O)(c2ccc3c(N)ncnn23)CC1
InChIInChI=1S/C17H25N5O3/c1-16(2,3)25-15(23)21-9-4-7-17(24,8-10-21)13-6-5-12-14(18)19-11-20-22(12)13/h5-6,11,24H,4,7-10H2,1-3H3,(H2,18,19,20)
InChIKeyXKBQQJDBWJYMNV-UHFFFAOYSA-N
XLogP1.92
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxyazepane-1-carboxylate with MolForge

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Related Compounds

4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxypiperidine-1-carboxylic acid
CID 71134193
3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxypiperidine-1-carboxylic acid
CID 69304383
tert-butyl 4-(3,5-dichlorophenyl)-4-hydroxyazepane-1-carboxylate
CID 90225387
tert-butyl 3-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methyl]azetidine-1-carboxylate
CID 58529825
tert-butyl 2-(4-aminopyrrolo[2,1-f][1,2,4]triazine-7-carbonyl)morpholine-4-carboxylate
CID 59232095
tert-butyl 1-[[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-1,7-diazaspiro[3.5]nonane-7-carboxylate
CID 145365079
tert-butyl 4-hydroxy-4-[2-(trifluoromethoxy)phenyl]azepane-1-carboxylate
CID 90061321
tert-butyl 7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 58529670
tert-butyl 4-(3-aminophenyl)-4-hydroxypiperidine-1-carboxylate
CID 66712303
tert-butyl 2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)acetate
CID 166517927
tert-butyl (3R)-3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate
CID 90397256
tert-butyl 4-hydroxy-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidine-1-carboxylate
CID 140766642

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxyazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxyazepane-1-carboxylate (CID 58529537) is tert-butyl 4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxyazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxyazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxyazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(O)(c2ccc3c(N)ncnn23)CC1.
What is the InChIKey of tert-butyl 4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxyazepane-1-carboxylate?
The InChIKey is XKBQQJDBWJYMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-16(2,3)25-15(23)21-9-4-7-17(24,8-10-21)13-6-5-12-14(18)19-11-20-22(12)13/h5-6,11,24H,4,7-10H2,1-3H3,(H2,18,19,20).
What are the key properties of tert-butyl 4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxyazepane-1-carboxylate?
tert-butyl 4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxyazepane-1-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 1.92, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxyazepane-1-carboxylate is sourced from PubChem (CID 58529537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).