2-[2-(difluoromethoxy)-3-pyridinyl]-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one

C20H14F2N8O2 — CID 129139914

IUPAC2-[2-(difluoromethoxy)-3-pyridinyl]-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-c3cccnc3OC(F)F)nc2n1Cc1ccc(-n2nccn2)cc1
InChIInChI=1S/C20H14F2N8O2/c21-19(22)32-18-14(2-1-7-23-18)16-24-10-15-17(28-16)29(20(31)27-15)11-12-3-5-13(6-4-12)30-25-8-9-26-30/h1-10,19H,11H2,(H,27,31)
InChIKeyLSEGNYKXAIGRRB-UHFFFAOYSA-N
MW436.38 g/mol
LogP2.41
Rot. Bonds6

About 2-[2-(difluoromethoxy)-3-pyridinyl]-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one

2-[2-(difluoromethoxy)-3-pyridinyl]-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one (PubChem CID 129139914) has the molecular formula C20H14F2N8O2 and a molecular weight of 436.38 g/mol. Its IUPAC name is 2-[2-(difluoromethoxy)-3-pyridinyl]-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-[2-(difluoromethoxy)-3-pyridinyl]-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one
PubChem CID129139914
Molecular FormulaC20H14F2N8O2
Molecular Weight436.38 g/mol
Exact Mass436.12
IUPAC Name2-[2-(difluoromethoxy)-3-pyridinyl]-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-c3cccnc3OC(F)F)nc2n1Cc1ccc(-n2nccn2)cc1
InChIInChI=1S/C20H14F2N8O2/c21-19(22)32-18-14(2-1-7-23-18)16-24-10-15-17(28-16)29(20(31)27-15)11-12-3-5-13(6-4-12)30-25-8-9-26-30/h1-10,19H,11H2,(H,27,31)
InChIKeyLSEGNYKXAIGRRB-UHFFFAOYSA-N
XLogP2.41
TPSA116.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethoxy)-3-pyridinyl]-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 2-[2-(difluoromethoxy)-3-pyridinyl]-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one (CID 129139914) is 2-[2-(difluoromethoxy)-3-pyridinyl]-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 2-[2-(difluoromethoxy)-3-pyridinyl]-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-[2-(difluoromethoxy)-3-pyridinyl]-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one is O=c1[nH]c2cnc(-c3cccnc3OC(F)F)nc2n1Cc1ccc(-n2nccn2)cc1.
What is the InChIKey of 2-[2-(difluoromethoxy)-3-pyridinyl]-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one?
The InChIKey is LSEGNYKXAIGRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N8O2/c21-19(22)32-18-14(2-1-7-23-18)16-24-10-15-17(28-16)29(20(31)27-15)11-12-3-5-13(6-4-12)30-25-8-9-26-30/h1-10,19H,11H2,(H,27,31).
What are the key properties of 2-[2-(difluoromethoxy)-3-pyridinyl]-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one?
2-[2-(difluoromethoxy)-3-pyridinyl]-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one has a molecular weight of 436.38 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethoxy)-3-pyridinyl]-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 129139914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).