9-(2-hydroxyethyl)-2-(trifluoromethyl)purine-6-carboximidamide

C9H9F3N6O — CID 161053550

IUPAC9-(2-hydroxyethyl)-2-(trifluoromethyl)purine-6-carboximidamide
SMILES[H]/N=C(\N)c1nc(C(F)(F)F)nc2c1ncn2CCO
InChIInChI=1S/C9H9F3N6O/c10-9(11,12)8-16-4(6(13)14)5-7(17-8)18(1-2-19)3-15-5/h3,19H,1-2H2,(H3,13,14)
InChIKeyZRYONASSHMSMMB-UHFFFAOYSA-N
MW274.21 g/mol
LogP0.12
Rot. Bonds3

About 9-(2-hydroxyethyl)-2-(trifluoromethyl)purine-6-carboximidamide

9-(2-hydroxyethyl)-2-(trifluoromethyl)purine-6-carboximidamide (PubChem CID 161053550) has the molecular formula C9H9F3N6O and a molecular weight of 274.21 g/mol. Its IUPAC name is 9-(2-hydroxyethyl)-2-(trifluoromethyl)purine-6-carboximidamide.

Molecular Properties

Compound Name9-(2-hydroxyethyl)-2-(trifluoromethyl)purine-6-carboximidamide
PubChem CID161053550
Molecular FormulaC9H9F3N6O
Molecular Weight274.21 g/mol
Exact Mass274.08
IUPAC Name9-(2-hydroxyethyl)-2-(trifluoromethyl)purine-6-carboximidamide
SMILES[H]/N=C(\N)c1nc(C(F)(F)F)nc2c1ncn2CCO
InChIInChI=1S/C9H9F3N6O/c10-9(11,12)8-16-4(6(13)14)5-7(17-8)18(1-2-19)3-15-5/h3,19H,1-2H2,(H3,13,14)
InChIKeyZRYONASSHMSMMB-UHFFFAOYSA-N
XLogP0.12
TPSA113.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(2-hydroxyethyl)-2-(trifluoromethyl)purine-6-carboximidamide?
The IUPAC name of 9-(2-hydroxyethyl)-2-(trifluoromethyl)purine-6-carboximidamide (CID 161053550) is 9-(2-hydroxyethyl)-2-(trifluoromethyl)purine-6-carboximidamide.
What is the SMILES notation for 9-(2-hydroxyethyl)-2-(trifluoromethyl)purine-6-carboximidamide?
The canonical SMILES for 9-(2-hydroxyethyl)-2-(trifluoromethyl)purine-6-carboximidamide is [H]/N=C(\N)c1nc(C(F)(F)F)nc2c1ncn2CCO.
What is the InChIKey of 9-(2-hydroxyethyl)-2-(trifluoromethyl)purine-6-carboximidamide?
The InChIKey is ZRYONASSHMSMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N6O/c10-9(11,12)8-16-4(6(13)14)5-7(17-8)18(1-2-19)3-15-5/h3,19H,1-2H2,(H3,13,14).
What are the key properties of 9-(2-hydroxyethyl)-2-(trifluoromethyl)purine-6-carboximidamide?
9-(2-hydroxyethyl)-2-(trifluoromethyl)purine-6-carboximidamide has a molecular weight of 274.21 g/mol, XLogP of 0.12, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-hydroxyethyl)-2-(trifluoromethyl)purine-6-carboximidamide is sourced from PubChem (CID 161053550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).