tert-butyl N-[1-(4-amino-6-methyl-5-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl)but-3-en-2-yl]carbamate

C25H28N6O2 — CID 139382600

IUPACtert-butyl N-[1-(4-amino-6-methyl-5-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl)but-3-en-2-yl]carbamate
SMILESC=CC(Cc1c(C)c(-c2cnc3ccccc3c2)c2c(N)ncnn12)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H28N6O2/c1-6-18(30-24(32)33-25(3,4)5)12-20-15(2)21(22-23(26)28-14-29-31(20)22)17-11-16-9-7-8-10-19(16)27-13-17/h6-11,13-14,18H,1,12H2,2-5H3,(H,30,32)(H2,26,28,29)
InChIKeyJEPCGMDUSRHZTR-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.46
Rot. Bonds5

About tert-butyl N-[1-(4-amino-6-methyl-5-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl)but-3-en-2-yl]carbamate

tert-butyl N-[1-(4-amino-6-methyl-5-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl)but-3-en-2-yl]carbamate (PubChem CID 139382600) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is tert-butyl N-[1-(4-amino-6-methyl-5-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl)but-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-amino-6-methyl-5-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl)but-3-en-2-yl]carbamate
PubChem CID139382600
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Nametert-butyl N-[1-(4-amino-6-methyl-5-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl)but-3-en-2-yl]carbamate
SMILESC=CC(Cc1c(C)c(-c2cnc3ccccc3c2)c2c(N)ncnn12)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H28N6O2/c1-6-18(30-24(32)33-25(3,4)5)12-20-15(2)21(22-23(26)28-14-29-31(20)22)17-11-16-9-7-8-10-19(16)27-13-17/h6-11,13-14,18H,1,12H2,2-5H3,(H,30,32)(H2,26,28,29)
InChIKeyJEPCGMDUSRHZTR-UHFFFAOYSA-N
XLogP4.46
TPSA107.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-amino-6-methyl-5-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl)but-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-amino-6-methyl-5-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl)but-3-en-2-yl]carbamate (CID 139382600) is tert-butyl N-[1-(4-amino-6-methyl-5-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl)but-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-amino-6-methyl-5-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl)but-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-amino-6-methyl-5-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl)but-3-en-2-yl]carbamate is C=CC(Cc1c(C)c(-c2cnc3ccccc3c2)c2c(N)ncnn12)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(4-amino-6-methyl-5-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl)but-3-en-2-yl]carbamate?
The InChIKey is JEPCGMDUSRHZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-6-18(30-24(32)33-25(3,4)5)12-20-15(2)21(22-23(26)28-14-29-31(20)22)17-11-16-9-7-8-10-19(16)27-13-17/h6-11,13-14,18H,1,12H2,2-5H3,(H,30,32)(H2,26,28,29).
What are the key properties of tert-butyl N-[1-(4-amino-6-methyl-5-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl)but-3-en-2-yl]carbamate?
tert-butyl N-[1-(4-amino-6-methyl-5-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl)but-3-en-2-yl]carbamate has a molecular weight of 444.54 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-amino-6-methyl-5-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl)but-3-en-2-yl]carbamate is sourced from PubChem (CID 139382600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).