tert-butyl N-[5-[(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)amino]pentyl]carbamate

C22H29N7O3 — CID 86766703

IUPACtert-butyl N-[5-[(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)amino]pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCNC(=O)c1cc(-c2ccncc2)n2ncnc(N)c12
InChIInChI=1S/C22H29N7O3/c1-22(2,3)32-21(31)26-10-6-4-5-9-25-20(30)16-13-17(15-7-11-24-12-8-15)29-18(16)19(23)27-14-28-29/h7-8,11-14H,4-6,9-10H2,1-3H3,(H,25,30)(H,26,31)(H2,23,27,28)
InChIKeyKZISAATXMMLULU-UHFFFAOYSA-N
MW439.52 g/mol
LogP2.80
Rot. Bonds8

About tert-butyl N-[5-[(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)amino]pentyl]carbamate

tert-butyl N-[5-[(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)amino]pentyl]carbamate (PubChem CID 86766703) has the molecular formula C22H29N7O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is tert-butyl N-[5-[(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)amino]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)amino]pentyl]carbamate
PubChem CID86766703
Molecular FormulaC22H29N7O3
Molecular Weight439.52 g/mol
Exact Mass439.23
IUPAC Nametert-butyl N-[5-[(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)amino]pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCNC(=O)c1cc(-c2ccncc2)n2ncnc(N)c12
InChIInChI=1S/C22H29N7O3/c1-22(2,3)32-21(31)26-10-6-4-5-9-25-20(30)16-13-17(15-7-11-24-12-8-15)29-18(16)19(23)27-14-28-29/h7-8,11-14H,4-6,9-10H2,1-3H3,(H,25,30)(H,26,31)(H2,23,27,28)
InChIKeyKZISAATXMMLULU-UHFFFAOYSA-N
XLogP2.80
TPSA136.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)amino]pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)amino]pentyl]carbamate (CID 86766703) is tert-butyl N-[5-[(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)amino]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)amino]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)amino]pentyl]carbamate is CC(C)(C)OC(=O)NCCCCCNC(=O)c1cc(-c2ccncc2)n2ncnc(N)c12.
What is the InChIKey of tert-butyl N-[5-[(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)amino]pentyl]carbamate?
The InChIKey is KZISAATXMMLULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O3/c1-22(2,3)32-21(31)26-10-6-4-5-9-25-20(30)16-13-17(15-7-11-24-12-8-15)29-18(16)19(23)27-14-28-29/h7-8,11-14H,4-6,9-10H2,1-3H3,(H,25,30)(H,26,31)(H2,23,27,28).
What are the key properties of tert-butyl N-[5-[(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)amino]pentyl]carbamate?
tert-butyl N-[5-[(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)amino]pentyl]carbamate has a molecular weight of 439.52 g/mol, XLogP of 2.80, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)amino]pentyl]carbamate is sourced from PubChem (CID 86766703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).