2-[7-(3-fluoropropoxy)-1-oxo-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]-N-pyrimidin-4-ylacetamide

C18H21FN6O3 — CID 175392787

IUPAC2-[7-(3-fluoropropoxy)-1-oxo-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]-N-pyrimidin-4-ylacetamide
SMILESCC(C)c1nn(CC(=O)Nc2ccncn2)c(=O)c2cc(OCCCF)cn12
InChIInChI=1S/C18H21FN6O3/c1-12(2)17-23-25(10-16(26)22-15-4-6-20-11-21-15)18(27)14-8-13(9-24(14)17)28-7-3-5-19/h4,6,8-9,11-12H,3,5,7,10H2,1-2H3,(H,20,21,22,26)
InChIKeyDCWZOZFDXICYHG-UHFFFAOYSA-N
MW388.40 g/mol
LogP1.79
Rot. Bonds8

About 2-[7-(3-fluoropropoxy)-1-oxo-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]-N-pyrimidin-4-ylacetamide

2-[7-(3-fluoropropoxy)-1-oxo-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]-N-pyrimidin-4-ylacetamide (PubChem CID 175392787) has the molecular formula C18H21FN6O3 and a molecular weight of 388.40 g/mol. Its IUPAC name is 2-[7-(3-fluoropropoxy)-1-oxo-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]-N-pyrimidin-4-ylacetamide.

Molecular Properties

Compound Name2-[7-(3-fluoropropoxy)-1-oxo-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]-N-pyrimidin-4-ylacetamide
PubChem CID175392787
Molecular FormulaC18H21FN6O3
Molecular Weight388.40 g/mol
Exact Mass388.17
IUPAC Name2-[7-(3-fluoropropoxy)-1-oxo-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]-N-pyrimidin-4-ylacetamide
SMILESCC(C)c1nn(CC(=O)Nc2ccncn2)c(=O)c2cc(OCCCF)cn12
InChIInChI=1S/C18H21FN6O3/c1-12(2)17-23-25(10-16(26)22-15-4-6-20-11-21-15)18(27)14-8-13(9-24(14)17)28-7-3-5-19/h4,6,8-9,11-12H,3,5,7,10H2,1-2H3,(H,20,21,22,26)
InChIKeyDCWZOZFDXICYHG-UHFFFAOYSA-N
XLogP1.79
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[7-(1-methoxyethyl)-1-oxo-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]-N-pyrimidin-4-ylacetamide
CID 156890076
2-(1-oxo-7-phenyl-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-pyrimidin-4-ylacetamide
CID 156890193
2-(7-cyclobutyl-1-oxo-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-pyrimidin-4-ylacetamide
CID 156890271
2-(2-amino-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-pyrimidin-4-ylacetamide
CID 166518369
2-[2-(methylamino)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-pyrimidin-4-ylacetamide
CID 166518344
2-[4-(2-methoxyethyl)-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]-N-pyrimidin-4-ylacetamide
CID 156890100
2-[2-(dimethylamino)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-pyrimidin-4-ylacetamide
CID 166803168
2-[4-(methylamino)-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]-N-pyrimidin-4-ylacetamide
CID 156890306
2-(9-oxo-12-propan-2-yl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-pyrimidin-4-ylacetamide
CID 172635157
2-[4-(1-hydroxyethyl)-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl]-N-pyrimidin-4-ylacetamide
CID 166522289
2-(7-ethyl-2-iodo-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)-N-pyrimidin-4-ylacetamide
CID 166518388
2-[6-(2-hydroxypropan-2-yl)-1-oxo-4-propan-2-ylphthalazin-2-yl]-N-pyrimidin-4-ylacetamide
CID 162364047

Frequently Asked Questions

What is the IUPAC name of 2-[7-(3-fluoropropoxy)-1-oxo-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]-N-pyrimidin-4-ylacetamide?
The IUPAC name of 2-[7-(3-fluoropropoxy)-1-oxo-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]-N-pyrimidin-4-ylacetamide (CID 175392787) is 2-[7-(3-fluoropropoxy)-1-oxo-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]-N-pyrimidin-4-ylacetamide.
What is the SMILES notation for 2-[7-(3-fluoropropoxy)-1-oxo-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]-N-pyrimidin-4-ylacetamide?
The canonical SMILES for 2-[7-(3-fluoropropoxy)-1-oxo-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]-N-pyrimidin-4-ylacetamide is CC(C)c1nn(CC(=O)Nc2ccncn2)c(=O)c2cc(OCCCF)cn12.
What is the InChIKey of 2-[7-(3-fluoropropoxy)-1-oxo-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]-N-pyrimidin-4-ylacetamide?
The InChIKey is DCWZOZFDXICYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6O3/c1-12(2)17-23-25(10-16(26)22-15-4-6-20-11-21-15)18(27)14-8-13(9-24(14)17)28-7-3-5-19/h4,6,8-9,11-12H,3,5,7,10H2,1-2H3,(H,20,21,22,26).
What are the key properties of 2-[7-(3-fluoropropoxy)-1-oxo-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]-N-pyrimidin-4-ylacetamide?
2-[7-(3-fluoropropoxy)-1-oxo-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]-N-pyrimidin-4-ylacetamide has a molecular weight of 388.40 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3-fluoropropoxy)-1-oxo-4-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl]-N-pyrimidin-4-ylacetamide is sourced from PubChem (CID 175392787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).