9-[2-chloro-5-[[2,3-difluoro-6-(2-methoxyethoxy)phenyl]methoxy]phenyl]-6-methoxy-7H-purin-8-one

C22H19ClF2N4O5 — CID 59309809

IUPAC9-[2-chloro-5-[[2,3-difluoro-6-(2-methoxyethoxy)phenyl]methoxy]phenyl]-6-methoxy-7H-purin-8-one
SMILESCOCCOc1ccc(F)c(F)c1COc1ccc(Cl)c(-n2c(=O)[nH]c3c(OC)ncnc32)c1
InChIInChI=1S/C22H19ClF2N4O5/c1-31-7-8-33-17-6-5-15(24)18(25)13(17)10-34-12-3-4-14(23)16(9-12)29-20-19(28-22(29)30)21(32-2)27-11-26-20/h3-6,9,11H,7-8,10H2,1-2H3,(H,28,30)
InChIKeyBJBFVRPGVKPMGA-UHFFFAOYSA-N
MW492.87 g/mol
LogP3.65
Rot. Bonds9

About 9-[2-chloro-5-[[2,3-difluoro-6-(2-methoxyethoxy)phenyl]methoxy]phenyl]-6-methoxy-7H-purin-8-one

9-[2-chloro-5-[[2,3-difluoro-6-(2-methoxyethoxy)phenyl]methoxy]phenyl]-6-methoxy-7H-purin-8-one (PubChem CID 59309809) has the molecular formula C22H19ClF2N4O5 and a molecular weight of 492.87 g/mol. Its IUPAC name is 9-[2-chloro-5-[[2,3-difluoro-6-(2-methoxyethoxy)phenyl]methoxy]phenyl]-6-methoxy-7H-purin-8-one.

Molecular Properties

Compound Name9-[2-chloro-5-[[2,3-difluoro-6-(2-methoxyethoxy)phenyl]methoxy]phenyl]-6-methoxy-7H-purin-8-one
PubChem CID59309809
Molecular FormulaC22H19ClF2N4O5
Molecular Weight492.87 g/mol
Exact Mass492.10
IUPAC Name9-[2-chloro-5-[[2,3-difluoro-6-(2-methoxyethoxy)phenyl]methoxy]phenyl]-6-methoxy-7H-purin-8-one
SMILESCOCCOc1ccc(F)c(F)c1COc1ccc(Cl)c(-n2c(=O)[nH]c3c(OC)ncnc32)c1
InChIInChI=1S/C22H19ClF2N4O5/c1-31-7-8-33-17-6-5-15(24)18(25)13(17)10-34-12-3-4-14(23)16(9-12)29-20-19(28-22(29)30)21(32-2)27-11-26-20/h3-6,9,11H,7-8,10H2,1-2H3,(H,28,30)
InChIKeyBJBFVRPGVKPMGA-UHFFFAOYSA-N
XLogP3.65
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.87
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[2-chloro-5-[[2,3-difluoro-6-(2-methoxyethoxy)phenyl]methoxy]phenyl]-6-methoxy-7H-purin-8-one?
The IUPAC name of 9-[2-chloro-5-[[2,3-difluoro-6-(2-methoxyethoxy)phenyl]methoxy]phenyl]-6-methoxy-7H-purin-8-one (CID 59309809) is 9-[2-chloro-5-[[2,3-difluoro-6-(2-methoxyethoxy)phenyl]methoxy]phenyl]-6-methoxy-7H-purin-8-one.
What is the SMILES notation for 9-[2-chloro-5-[[2,3-difluoro-6-(2-methoxyethoxy)phenyl]methoxy]phenyl]-6-methoxy-7H-purin-8-one?
The canonical SMILES for 9-[2-chloro-5-[[2,3-difluoro-6-(2-methoxyethoxy)phenyl]methoxy]phenyl]-6-methoxy-7H-purin-8-one is COCCOc1ccc(F)c(F)c1COc1ccc(Cl)c(-n2c(=O)[nH]c3c(OC)ncnc32)c1.
What is the InChIKey of 9-[2-chloro-5-[[2,3-difluoro-6-(2-methoxyethoxy)phenyl]methoxy]phenyl]-6-methoxy-7H-purin-8-one?
The InChIKey is BJBFVRPGVKPMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N4O5/c1-31-7-8-33-17-6-5-15(24)18(25)13(17)10-34-12-3-4-14(23)16(9-12)29-20-19(28-22(29)30)21(32-2)27-11-26-20/h3-6,9,11H,7-8,10H2,1-2H3,(H,28,30).
What are the key properties of 9-[2-chloro-5-[[2,3-difluoro-6-(2-methoxyethoxy)phenyl]methoxy]phenyl]-6-methoxy-7H-purin-8-one?
9-[2-chloro-5-[[2,3-difluoro-6-(2-methoxyethoxy)phenyl]methoxy]phenyl]-6-methoxy-7H-purin-8-one has a molecular weight of 492.87 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-chloro-5-[[2,3-difluoro-6-(2-methoxyethoxy)phenyl]methoxy]phenyl]-6-methoxy-7H-purin-8-one is sourced from PubChem (CID 59309809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).