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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Related Compounds

2-[2-(difluoromethoxy)-3-pyridinyl]-9-[[4-(triazol-2-yl)phenyl]methyl]-7H-purin-8-one
CID 129139914
2-[2-(2-fluoroethoxy)phenyl]-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one
CID 156904895
2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one
CID 129140147
9-[[4-(2-methylpyrrol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one
CID 129140141
9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yloxy-3-pyridinyl)-7H-purin-8-one
CID 129139820
2-[2-(2-hydroxypropan-2-yl)phenyl]-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one
CID 129139595
2-(2-butan-2-yloxy-3-pyridinyl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
CID 129139692
9-[[4-(3-piperazin-1-ylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139988
1-[4-[[2-(2-cyclopropylphenyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N,N-dimethylpyrazole-3-carboxamide
CID 175633752
N-methyl-4-[1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxamide
CID 129140081
9-[[4-[3-(1-acetylpyrrolidin-3-yl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139895
9-[(4-hydroxyphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139641

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).