2-[2-(difluoromethoxy)-3-pyridinyl]-9-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-7H-purin-8-one

C21H14F3N7O2 — CID 129140284

IUPAC2-[2-(difluoromethoxy)-3-pyridinyl]-9-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-c3cccnc3OC(F)F)nc2n1Cc1ccc(-n2ccc(F)n2)cc1
InChIInChI=1S/C21H14F3N7O2/c22-16-7-9-31(29-16)13-5-3-12(4-6-13)11-30-18-15(27-21(30)32)10-26-17(28-18)14-2-1-8-25-19(14)33-20(23)24/h1-10,20H,11H2,(H,27,32)
InChIKeyZVUCCINDFSGCJY-UHFFFAOYSA-N
MW453.38 g/mol
LogP3.16
Rot. Bonds6

About 2-[2-(difluoromethoxy)-3-pyridinyl]-9-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-7H-purin-8-one

2-[2-(difluoromethoxy)-3-pyridinyl]-9-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-7H-purin-8-one (PubChem CID 129140284) has the molecular formula C21H14F3N7O2 and a molecular weight of 453.38 g/mol. Its IUPAC name is 2-[2-(difluoromethoxy)-3-pyridinyl]-9-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-[2-(difluoromethoxy)-3-pyridinyl]-9-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-7H-purin-8-one
PubChem CID129140284
Molecular FormulaC21H14F3N7O2
Molecular Weight453.38 g/mol
Exact Mass453.12
IUPAC Name2-[2-(difluoromethoxy)-3-pyridinyl]-9-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-c3cccnc3OC(F)F)nc2n1Cc1ccc(-n2ccc(F)n2)cc1
InChIInChI=1S/C21H14F3N7O2/c22-16-7-9-31(29-16)13-5-3-12(4-6-13)11-30-18-15(27-21(30)32)10-26-17(28-18)14-2-1-8-25-19(14)33-20(23)24/h1-10,20H,11H2,(H,27,32)
InChIKeyZVUCCINDFSGCJY-UHFFFAOYSA-N
XLogP3.16
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethoxy)-3-pyridinyl]-9-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 2-[2-(difluoromethoxy)-3-pyridinyl]-9-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-7H-purin-8-one (CID 129140284) is 2-[2-(difluoromethoxy)-3-pyridinyl]-9-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 2-[2-(difluoromethoxy)-3-pyridinyl]-9-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-[2-(difluoromethoxy)-3-pyridinyl]-9-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-7H-purin-8-one is O=c1[nH]c2cnc(-c3cccnc3OC(F)F)nc2n1Cc1ccc(-n2ccc(F)n2)cc1.
What is the InChIKey of 2-[2-(difluoromethoxy)-3-pyridinyl]-9-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-7H-purin-8-one?
The InChIKey is ZVUCCINDFSGCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N7O2/c22-16-7-9-31(29-16)13-5-3-12(4-6-13)11-30-18-15(27-21(30)32)10-26-17(28-18)14-2-1-8-25-19(14)33-20(23)24/h1-10,20H,11H2,(H,27,32).
What are the key properties of 2-[2-(difluoromethoxy)-3-pyridinyl]-9-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-7H-purin-8-one?
2-[2-(difluoromethoxy)-3-pyridinyl]-9-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-7H-purin-8-one has a molecular weight of 453.38 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethoxy)-3-pyridinyl]-9-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 129140284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).