2-(2-aminopyrimidin-5-yl)-N-(2-methoxyethyl)-4-morpholin-4-ylimidazo[2,1-f][1,2,4]triazine-6-carboxamide

C17H21N9O3 — CID 54596158

IUPAC2-(2-aminopyrimidin-5-yl)-N-(2-methoxyethyl)-4-morpholin-4-ylimidazo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCOCCNC(=O)c1cn2nc(-c3cnc(N)nc3)nc(N3CCOCC3)c2n1
InChIInChI=1S/C17H21N9O3/c1-28-5-2-19-16(27)12-10-26-15(22-12)14(25-3-6-29-7-4-25)23-13(24-26)11-8-20-17(18)21-9-11/h8-10H,2-7H2,1H3,(H,19,27)(H2,18,20,21)
InChIKeyLKIIHGHLBOJBRR-UHFFFAOYSA-N
MW399.42 g/mol
LogP-0.62
Rot. Bonds6

About 2-(2-aminopyrimidin-5-yl)-N-(2-methoxyethyl)-4-morpholin-4-ylimidazo[2,1-f][1,2,4]triazine-6-carboxamide

2-(2-aminopyrimidin-5-yl)-N-(2-methoxyethyl)-4-morpholin-4-ylimidazo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 54596158) has the molecular formula C17H21N9O3 and a molecular weight of 399.42 g/mol. Its IUPAC name is 2-(2-aminopyrimidin-5-yl)-N-(2-methoxyethyl)-4-morpholin-4-ylimidazo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

Compound Name2-(2-aminopyrimidin-5-yl)-N-(2-methoxyethyl)-4-morpholin-4-ylimidazo[2,1-f][1,2,4]triazine-6-carboxamide
PubChem CID54596158
Molecular FormulaC17H21N9O3
Molecular Weight399.42 g/mol
Exact Mass399.18
IUPAC Name2-(2-aminopyrimidin-5-yl)-N-(2-methoxyethyl)-4-morpholin-4-ylimidazo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCOCCNC(=O)c1cn2nc(-c3cnc(N)nc3)nc(N3CCOCC3)c2n1
InChIInChI=1S/C17H21N9O3/c1-28-5-2-19-16(27)12-10-26-15(22-12)14(25-3-6-29-7-4-25)23-13(24-26)11-8-20-17(18)21-9-11/h8-10H,2-7H2,1H3,(H,19,27)(H2,18,20,21)
InChIKeyLKIIHGHLBOJBRR-UHFFFAOYSA-N
XLogP-0.62
TPSA145.68 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.42
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 2-(2-aminopyrimidin-5-yl)-N-(2-methoxyethyl)-4-morpholin-4-ylimidazo[2,1-f][1,2,4]triazine-6-carboxamide?
The IUPAC name of 2-(2-aminopyrimidin-5-yl)-N-(2-methoxyethyl)-4-morpholin-4-ylimidazo[2,1-f][1,2,4]triazine-6-carboxamide (CID 54596158) is 2-(2-aminopyrimidin-5-yl)-N-(2-methoxyethyl)-4-morpholin-4-ylimidazo[2,1-f][1,2,4]triazine-6-carboxamide.
What is the SMILES notation for 2-(2-aminopyrimidin-5-yl)-N-(2-methoxyethyl)-4-morpholin-4-ylimidazo[2,1-f][1,2,4]triazine-6-carboxamide?
The canonical SMILES for 2-(2-aminopyrimidin-5-yl)-N-(2-methoxyethyl)-4-morpholin-4-ylimidazo[2,1-f][1,2,4]triazine-6-carboxamide is COCCNC(=O)c1cn2nc(-c3cnc(N)nc3)nc(N3CCOCC3)c2n1.
What is the InChIKey of 2-(2-aminopyrimidin-5-yl)-N-(2-methoxyethyl)-4-morpholin-4-ylimidazo[2,1-f][1,2,4]triazine-6-carboxamide?
The InChIKey is LKIIHGHLBOJBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N9O3/c1-28-5-2-19-16(27)12-10-26-15(22-12)14(25-3-6-29-7-4-25)23-13(24-26)11-8-20-17(18)21-9-11/h8-10H,2-7H2,1H3,(H,19,27)(H2,18,20,21).
What are the key properties of 2-(2-aminopyrimidin-5-yl)-N-(2-methoxyethyl)-4-morpholin-4-ylimidazo[2,1-f][1,2,4]triazine-6-carboxamide?
2-(2-aminopyrimidin-5-yl)-N-(2-methoxyethyl)-4-morpholin-4-ylimidazo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 399.42 g/mol, XLogP of -0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopyrimidin-5-yl)-N-(2-methoxyethyl)-4-morpholin-4-ylimidazo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 54596158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).