tert-butyl 3-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methyl]azetidine-1-carboxylate

C15H21N5O2 — CID 58529825

IUPACtert-butyl 3-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cc2ccc3c(N)ncnn23)C1
InChIInChI=1S/C15H21N5O2/c1-15(2,3)22-14(21)19-7-10(8-19)6-11-4-5-12-13(16)17-9-18-20(11)12/h4-5,9-10H,6-8H2,1-3H3,(H2,16,17,18)
InChIKeyPBGCIWTVTAXNFI-UHFFFAOYSA-N
MW303.37 g/mol
LogP1.72
Rot. Bonds2

About tert-butyl 3-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methyl]azetidine-1-carboxylate

tert-butyl 3-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methyl]azetidine-1-carboxylate (PubChem CID 58529825) has the molecular formula C15H21N5O2 and a molecular weight of 303.37 g/mol. Its IUPAC name is tert-butyl 3-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methyl]azetidine-1-carboxylate
PubChem CID58529825
Molecular FormulaC15H21N5O2
Molecular Weight303.37 g/mol
Exact Mass303.17
IUPAC Nametert-butyl 3-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cc2ccc3c(N)ncnn23)C1
InChIInChI=1S/C15H21N5O2/c1-15(2,3)22-14(21)19-7-10(8-19)6-11-4-5-12-13(16)17-9-18-20(11)12/h4-5,9-10H,6-8H2,1-3H3,(H2,16,17,18)
InChIKeyPBGCIWTVTAXNFI-UHFFFAOYSA-N
XLogP1.72
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methyl]azetidine-1-carboxylate (CID 58529825) is tert-butyl 3-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Cc2ccc3c(N)ncnn23)C1.
What is the InChIKey of tert-butyl 3-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methyl]azetidine-1-carboxylate?
The InChIKey is PBGCIWTVTAXNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2/c1-15(2,3)22-14(21)19-7-10(8-19)6-11-4-5-12-13(16)17-9-18-20(11)12/h4-5,9-10H,6-8H2,1-3H3,(H2,16,17,18).
What are the key properties of tert-butyl 3-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methyl]azetidine-1-carboxylate?
tert-butyl 3-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methyl]azetidine-1-carboxylate has a molecular weight of 303.37 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 58529825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).