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

C24H26N6O3 — CID 139382485

IUPACtert-butyl N-[1-(4-amino-6-methyl-5-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-oxopropan-2-yl]carbamate
SMILESCc1c(-c2cnc3ccccc3c2)c2c(N)ncnn2c1CC(C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H26N6O3/c1-14-19(10-17(12-31)29-23(32)33-24(2,3)4)30-21(22(25)27-13-28-30)20(14)16-9-15-7-5-6-8-18(15)26-11-16/h5-9,11-13,17H,10H2,1-4H3,(H,29,32)(H2,25,27,28)
InChIKeyGBYFJISXZALRPD-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.47
Rot. Bonds5

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

tert-butyl N-[1-(4-amino-6-methyl-5-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-oxopropan-2-yl]carbamate (PubChem CID 139382485) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 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)-3-oxopropan-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)-3-oxopropan-2-yl]carbamate
PubChem CID139382485
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Nametert-butyl N-[1-(4-amino-6-methyl-5-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-oxopropan-2-yl]carbamate
SMILESCc1c(-c2cnc3ccccc3c2)c2c(N)ncnn2c1CC(C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H26N6O3/c1-14-19(10-17(12-31)29-23(32)33-24(2,3)4)30-21(22(25)27-13-28-30)20(14)16-9-15-7-5-6-8-18(15)26-11-16/h5-9,11-13,17H,10H2,1-4H3,(H,29,32)(H2,25,27,28)
InChIKeyGBYFJISXZALRPD-UHFFFAOYSA-N
XLogP3.47
TPSA124.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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)-3-oxopropan-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)-3-oxopropan-2-yl]carbamate (CID 139382485) is tert-butyl N-[1-(4-amino-6-methyl-5-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-oxopropan-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)-3-oxopropan-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)-3-oxopropan-2-yl]carbamate is Cc1c(-c2cnc3ccccc3c2)c2c(N)ncnn2c1CC(C=O)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)-3-oxopropan-2-yl]carbamate?
The InChIKey is GBYFJISXZALRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-14-19(10-17(12-31)29-23(32)33-24(2,3)4)30-21(22(25)27-13-28-30)20(14)16-9-15-7-5-6-8-18(15)26-11-16/h5-9,11-13,17H,10H2,1-4H3,(H,29,32)(H2,25,27,28).
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)-3-oxopropan-2-yl]carbamate?
tert-butyl N-[1-(4-amino-6-methyl-5-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-oxopropan-2-yl]carbamate has a molecular weight of 446.51 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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)-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 139382485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).