1-(6-chloro-3-pyridinyl)-9-methyl-2-(3,4,5-trifluorophenoxy)purin-6-one

C17H9ClF3N5O2 — CID 24957895

IUPAC1-(6-chloro-3-pyridinyl)-9-methyl-2-(3,4,5-trifluorophenoxy)purin-6-one
SMILESCn1cnc2c(=O)n(-c3ccc(Cl)nc3)c(Oc3cc(F)c(F)c(F)c3)nc21
InChIInChI=1S/C17H9ClF3N5O2/c1-25-7-23-14-15(25)24-17(28-9-4-10(19)13(21)11(20)5-9)26(16(14)27)8-2-3-12(18)22-6-8/h2-7H,1H3
InChIKeyFJJUGCOHLVRVFB-UHFFFAOYSA-N
MW407.74 g/mol
LogP3.38
Rot. Bonds3

About 1-(6-chloro-3-pyridinyl)-9-methyl-2-(3,4,5-trifluorophenoxy)purin-6-one

1-(6-chloro-3-pyridinyl)-9-methyl-2-(3,4,5-trifluorophenoxy)purin-6-one (PubChem CID 24957895) has the molecular formula C17H9ClF3N5O2 and a molecular weight of 407.74 g/mol. Its IUPAC name is 1-(6-chloro-3-pyridinyl)-9-methyl-2-(3,4,5-trifluorophenoxy)purin-6-one.

Molecular Properties

Compound Name1-(6-chloro-3-pyridinyl)-9-methyl-2-(3,4,5-trifluorophenoxy)purin-6-one
PubChem CID24957895
Molecular FormulaC17H9ClF3N5O2
Molecular Weight407.74 g/mol
Exact Mass407.04
IUPAC Name1-(6-chloro-3-pyridinyl)-9-methyl-2-(3,4,5-trifluorophenoxy)purin-6-one
SMILESCn1cnc2c(=O)n(-c3ccc(Cl)nc3)c(Oc3cc(F)c(F)c(F)c3)nc21
InChIInChI=1S/C17H9ClF3N5O2/c1-25-7-23-14-15(25)24-17(28-9-4-10(19)13(21)11(20)5-9)26(16(14)27)8-2-3-12(18)22-6-8/h2-7H,1H3
InChIKeyFJJUGCOHLVRVFB-UHFFFAOYSA-N
XLogP3.38
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.74
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-3-pyridinyl)-9-methyl-2-(3,4,5-trifluorophenoxy)purin-6-one?
The IUPAC name of 1-(6-chloro-3-pyridinyl)-9-methyl-2-(3,4,5-trifluorophenoxy)purin-6-one (CID 24957895) is 1-(6-chloro-3-pyridinyl)-9-methyl-2-(3,4,5-trifluorophenoxy)purin-6-one.
What is the SMILES notation for 1-(6-chloro-3-pyridinyl)-9-methyl-2-(3,4,5-trifluorophenoxy)purin-6-one?
The canonical SMILES for 1-(6-chloro-3-pyridinyl)-9-methyl-2-(3,4,5-trifluorophenoxy)purin-6-one is Cn1cnc2c(=O)n(-c3ccc(Cl)nc3)c(Oc3cc(F)c(F)c(F)c3)nc21.
What is the InChIKey of 1-(6-chloro-3-pyridinyl)-9-methyl-2-(3,4,5-trifluorophenoxy)purin-6-one?
The InChIKey is FJJUGCOHLVRVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF3N5O2/c1-25-7-23-14-15(25)24-17(28-9-4-10(19)13(21)11(20)5-9)26(16(14)27)8-2-3-12(18)22-6-8/h2-7H,1H3.
What are the key properties of 1-(6-chloro-3-pyridinyl)-9-methyl-2-(3,4,5-trifluorophenoxy)purin-6-one?
1-(6-chloro-3-pyridinyl)-9-methyl-2-(3,4,5-trifluorophenoxy)purin-6-one has a molecular weight of 407.74 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3-pyridinyl)-9-methyl-2-(3,4,5-trifluorophenoxy)purin-6-one is sourced from PubChem (CID 24957895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).