5-[9-methyl-6-oxo-2-(3,4,5-trifluorophenoxy)purin-1-yl]pyridine-2-carbonitrile

C18H9F3N6O2 — CID 24959735

IUPAC5-[9-methyl-6-oxo-2-(3,4,5-trifluorophenoxy)purin-1-yl]pyridine-2-carbonitrile
SMILESCn1cnc2c(=O)n(-c3ccc(C#N)nc3)c(Oc3cc(F)c(F)c(F)c3)nc21
InChIInChI=1S/C18H9F3N6O2/c1-26-8-24-15-16(26)25-18(29-11-4-12(19)14(21)13(20)5-11)27(17(15)28)10-3-2-9(6-22)23-7-10/h2-5,7-8H,1H3
InChIKeyFQFYZSSPEVHPPD-UHFFFAOYSA-N
MW398.30 g/mol
LogP2.60
Rot. Bonds3

About 5-[9-methyl-6-oxo-2-(3,4,5-trifluorophenoxy)purin-1-yl]pyridine-2-carbonitrile

5-[9-methyl-6-oxo-2-(3,4,5-trifluorophenoxy)purin-1-yl]pyridine-2-carbonitrile (PubChem CID 24959735) has the molecular formula C18H9F3N6O2 and a molecular weight of 398.30 g/mol. Its IUPAC name is 5-[9-methyl-6-oxo-2-(3,4,5-trifluorophenoxy)purin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[9-methyl-6-oxo-2-(3,4,5-trifluorophenoxy)purin-1-yl]pyridine-2-carbonitrile
PubChem CID24959735
Molecular FormulaC18H9F3N6O2
Molecular Weight398.30 g/mol
Exact Mass398.07
IUPAC Name5-[9-methyl-6-oxo-2-(3,4,5-trifluorophenoxy)purin-1-yl]pyridine-2-carbonitrile
SMILESCn1cnc2c(=O)n(-c3ccc(C#N)nc3)c(Oc3cc(F)c(F)c(F)c3)nc21
InChIInChI=1S/C18H9F3N6O2/c1-26-8-24-15-16(26)25-18(29-11-4-12(19)14(21)13(20)5-11)27(17(15)28)10-3-2-9(6-22)23-7-10/h2-5,7-8H,1H3
InChIKeyFQFYZSSPEVHPPD-UHFFFAOYSA-N
XLogP2.60
TPSA98.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[9-methyl-6-oxo-2-(3,4,5-trifluorophenoxy)purin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[9-methyl-6-oxo-2-(3,4,5-trifluorophenoxy)purin-1-yl]pyridine-2-carbonitrile (CID 24959735) is 5-[9-methyl-6-oxo-2-(3,4,5-trifluorophenoxy)purin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[9-methyl-6-oxo-2-(3,4,5-trifluorophenoxy)purin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[9-methyl-6-oxo-2-(3,4,5-trifluorophenoxy)purin-1-yl]pyridine-2-carbonitrile is Cn1cnc2c(=O)n(-c3ccc(C#N)nc3)c(Oc3cc(F)c(F)c(F)c3)nc21.
What is the InChIKey of 5-[9-methyl-6-oxo-2-(3,4,5-trifluorophenoxy)purin-1-yl]pyridine-2-carbonitrile?
The InChIKey is FQFYZSSPEVHPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F3N6O2/c1-26-8-24-15-16(26)25-18(29-11-4-12(19)14(21)13(20)5-11)27(17(15)28)10-3-2-9(6-22)23-7-10/h2-5,7-8H,1H3.
What are the key properties of 5-[9-methyl-6-oxo-2-(3,4,5-trifluorophenoxy)purin-1-yl]pyridine-2-carbonitrile?
5-[9-methyl-6-oxo-2-(3,4,5-trifluorophenoxy)purin-1-yl]pyridine-2-carbonitrile has a molecular weight of 398.30 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-methyl-6-oxo-2-(3,4,5-trifluorophenoxy)purin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 24959735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).