ethyl N-[4-[(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)amino]cyclohexyl]carbamate

C21H25N7O3 — CID 86766696

IUPACethyl N-[4-[(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)amino]cyclohexyl]carbamate
SMILESCCOC(=O)NC1CCC(NC(=O)c2cc(-c3ccncc3)n3ncnc(N)c23)CC1
InChIInChI=1S/C21H25N7O3/c1-2-31-21(30)27-15-5-3-14(4-6-15)26-20(29)16-11-17(13-7-9-23-10-8-13)28-18(16)19(22)24-12-25-28/h7-12,14-15H,2-6H2,1H3,(H,26,29)(H,27,30)(H2,22,24,25)
InChIKeyJJHBNGJYDQCBGI-UHFFFAOYSA-N
MW423.48 g/mol
LogP2.16
Rot. Bonds5

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

ethyl N-[4-[(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)amino]cyclohexyl]carbamate (PubChem CID 86766696) has the molecular formula C21H25N7O3 and a molecular weight of 423.48 g/mol. Its IUPAC name is ethyl N-[4-[(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)amino]cyclohexyl]carbamate
PubChem CID86766696
Molecular FormulaC21H25N7O3
Molecular Weight423.48 g/mol
Exact Mass423.20
IUPAC Nameethyl N-[4-[(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)amino]cyclohexyl]carbamate
SMILESCCOC(=O)NC1CCC(NC(=O)c2cc(-c3ccncc3)n3ncnc(N)c23)CC1
InChIInChI=1S/C21H25N7O3/c1-2-31-21(30)27-15-5-3-14(4-6-15)26-20(29)16-11-17(13-7-9-23-10-8-13)28-18(16)19(22)24-12-25-28/h7-12,14-15H,2-6H2,1H3,(H,26,29)(H,27,30)(H2,22,24,25)
InChIKeyJJHBNGJYDQCBGI-UHFFFAOYSA-N
XLogP2.16
TPSA136.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)amino]cyclohexyl]carbamate?
The IUPAC name of ethyl N-[4-[(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)amino]cyclohexyl]carbamate (CID 86766696) is ethyl N-[4-[(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)amino]cyclohexyl]carbamate.
What is the SMILES notation for ethyl N-[4-[(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)amino]cyclohexyl]carbamate?
The canonical SMILES for ethyl N-[4-[(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)amino]cyclohexyl]carbamate is CCOC(=O)NC1CCC(NC(=O)c2cc(-c3ccncc3)n3ncnc(N)c23)CC1.
What is the InChIKey of ethyl N-[4-[(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)amino]cyclohexyl]carbamate?
The InChIKey is JJHBNGJYDQCBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O3/c1-2-31-21(30)27-15-5-3-14(4-6-15)26-20(29)16-11-17(13-7-9-23-10-8-13)28-18(16)19(22)24-12-25-28/h7-12,14-15H,2-6H2,1H3,(H,26,29)(H,27,30)(H2,22,24,25).
What are the key properties of ethyl N-[4-[(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)amino]cyclohexyl]carbamate?
ethyl N-[4-[(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)amino]cyclohexyl]carbamate has a molecular weight of 423.48 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)amino]cyclohexyl]carbamate is sourced from PubChem (CID 86766696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).