9-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-8-oxo-7H-purine-6-carboxamide

C20H16FN5O4 — CID 7267847

IUPAC9-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCOc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cccc(F)c4)nc32)cc1OC
InChIInChI=1S/C20H16FN5O4/c1-29-13-7-6-12(9-14(13)30-2)26-19-16(24-20(26)28)15(17(22)27)23-18(25-19)10-4-3-5-11(21)8-10/h3-9H,1-2H3,(H2,22,27)(H,24,28)
InChIKeyAKWRIJNSGQMPPV-UHFFFAOYSA-N
MW409.38 g/mol
LogP2.03
Rot. Bonds5

About 9-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-8-oxo-7H-purine-6-carboxamide

9-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 7267847) has the molecular formula C20H16FN5O4 and a molecular weight of 409.38 g/mol. Its IUPAC name is 9-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name9-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID7267847
Molecular FormulaC20H16FN5O4
Molecular Weight409.38 g/mol
Exact Mass409.12
IUPAC Name9-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCOc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cccc(F)c4)nc32)cc1OC
InChIInChI=1S/C20H16FN5O4/c1-29-13-7-6-12(9-14(13)30-2)26-19-16(24-20(26)28)15(17(22)27)23-18(25-19)10-4-3-5-11(21)8-10/h3-9H,1-2H3,(H2,22,27)(H,24,28)
InChIKeyAKWRIJNSGQMPPV-UHFFFAOYSA-N
XLogP2.03
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 9-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-8-oxo-7H-purine-6-carboxamide (CID 7267847) is 9-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 9-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 9-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-8-oxo-7H-purine-6-carboxamide is COc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cccc(F)c4)nc32)cc1OC.
What is the InChIKey of 9-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is AKWRIJNSGQMPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O4/c1-29-13-7-6-12(9-14(13)30-2)26-19-16(24-20(26)28)15(17(22)27)23-18(25-19)10-4-3-5-11(21)8-10/h3-9H,1-2H3,(H2,22,27)(H,24,28).
What are the key properties of 9-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-8-oxo-7H-purine-6-carboxamide?
9-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 409.38 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 7267847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).