5-ethyl-3-[(4-fluorophenyl)methyl]-N-(2-prop-2-enoxyethyl)triazolo[4,5-d]pyrimidin-7-amine

C18H21FN6O — CID 126468647

IUPAC5-ethyl-3-[(4-fluorophenyl)methyl]-N-(2-prop-2-enoxyethyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESC=CCOCCNc1nc(CC)nc2c1nnn2Cc1ccc(F)cc1
InChIInChI=1S/C18H21FN6O/c1-3-10-26-11-9-20-17-16-18(22-15(4-2)21-17)25(24-23-16)12-13-5-7-14(19)8-6-13/h3,5-8H,1,4,9-12H2,2H3,(H,20,21,22)
InChIKeyAUSJEAFTJBLLCO-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.59
Rot. Bonds9

About 5-ethyl-3-[(4-fluorophenyl)methyl]-N-(2-prop-2-enoxyethyl)triazolo[4,5-d]pyrimidin-7-amine

5-ethyl-3-[(4-fluorophenyl)methyl]-N-(2-prop-2-enoxyethyl)triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 126468647) has the molecular formula C18H21FN6O and a molecular weight of 356.41 g/mol. Its IUPAC name is 5-ethyl-3-[(4-fluorophenyl)methyl]-N-(2-prop-2-enoxyethyl)triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-ethyl-3-[(4-fluorophenyl)methyl]-N-(2-prop-2-enoxyethyl)triazolo[4,5-d]pyrimidin-7-amine
PubChem CID126468647
Molecular FormulaC18H21FN6O
Molecular Weight356.41 g/mol
Exact Mass356.18
IUPAC Name5-ethyl-3-[(4-fluorophenyl)methyl]-N-(2-prop-2-enoxyethyl)triazolo[4,5-d]pyrimidin-7-amine
SMILESC=CCOCCNc1nc(CC)nc2c1nnn2Cc1ccc(F)cc1
InChIInChI=1S/C18H21FN6O/c1-3-10-26-11-9-20-17-16-18(22-15(4-2)21-17)25(24-23-16)12-13-5-7-14(19)8-6-13/h3,5-8H,1,4,9-12H2,2H3,(H,20,21,22)
InChIKeyAUSJEAFTJBLLCO-UHFFFAOYSA-N
XLogP2.59
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[[5-ethyl-3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]amino]propan-2-ol
CID 7442752
3-benzyl-N-[(4-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-amine
CID 5011979
3-benzyl-N-(2,4-difluorophenyl)-5-propyltriazolo[4,5-d]pyrimidin-7-amine
CID 3230950
3-benzyl-5-propan-2-yl-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine
CID 3231161
2-[(3-benzyl-5-tert-butyltriazolo[4,5-d]pyrimidin-7-yl)amino]ethanol
CID 3227829
3-benzyl-N-(furan-2-ylmethyl)-5-propyltriazolo[4,5-d]pyrimidin-7-amine
CID 43816131
3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135443816
methyl (2R)-2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 40516641
5-ethyl-1-[(4-fluorophenyl)methyl]triazol-4-amine
CID 79542224
methyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]butanoate
CID 43935906
2-ethyl-4-N-[2-(4-fluorophenyl)ethyl]-6-methoxypyrimidine-4,5-diamine
CID 82455616
5-tert-butyl-3-[(2-chlorophenyl)methyl]-N-prop-2-enyltriazolo[4,5-d]pyrimidin-7-amine
CID 3228185

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[(4-fluorophenyl)methyl]-N-(2-prop-2-enoxyethyl)triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 5-ethyl-3-[(4-fluorophenyl)methyl]-N-(2-prop-2-enoxyethyl)triazolo[4,5-d]pyrimidin-7-amine (CID 126468647) is 5-ethyl-3-[(4-fluorophenyl)methyl]-N-(2-prop-2-enoxyethyl)triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 5-ethyl-3-[(4-fluorophenyl)methyl]-N-(2-prop-2-enoxyethyl)triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 5-ethyl-3-[(4-fluorophenyl)methyl]-N-(2-prop-2-enoxyethyl)triazolo[4,5-d]pyrimidin-7-amine is C=CCOCCNc1nc(CC)nc2c1nnn2Cc1ccc(F)cc1.
What is the InChIKey of 5-ethyl-3-[(4-fluorophenyl)methyl]-N-(2-prop-2-enoxyethyl)triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is AUSJEAFTJBLLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6O/c1-3-10-26-11-9-20-17-16-18(22-15(4-2)21-17)25(24-23-16)12-13-5-7-14(19)8-6-13/h3,5-8H,1,4,9-12H2,2H3,(H,20,21,22).
What are the key properties of 5-ethyl-3-[(4-fluorophenyl)methyl]-N-(2-prop-2-enoxyethyl)triazolo[4,5-d]pyrimidin-7-amine?
5-ethyl-3-[(4-fluorophenyl)methyl]-N-(2-prop-2-enoxyethyl)triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 356.41 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[(4-fluorophenyl)methyl]-N-(2-prop-2-enoxyethyl)triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 126468647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).