N-[2-(3-hydroxyphenyl)-8-oxo-9-[2-(trifluoromethoxy)phenyl]-7H-purin-6-yl]formamide

C19H12F3N5O4 — CID 174765689

IUPACN-[2-(3-hydroxyphenyl)-8-oxo-9-[2-(trifluoromethoxy)phenyl]-7H-purin-6-yl]formamide
SMILESO=CNc1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2-c1ccccc1OC(F)(F)F
InChIInChI=1S/C19H12F3N5O4/c20-19(21,22)31-13-7-2-1-6-12(13)27-17-14(24-18(27)30)16(23-9-28)25-15(26-17)10-4-3-5-11(29)8-10/h1-9,29H,(H,24,30)(H,23,25,26,28)
InChIKeyWQRGJXWWHDZQAG-UHFFFAOYSA-N
MW431.33 g/mol
LogP2.95
Rot. Bonds5

About N-[2-(3-hydroxyphenyl)-8-oxo-9-[2-(trifluoromethoxy)phenyl]-7H-purin-6-yl]formamide

N-[2-(3-hydroxyphenyl)-8-oxo-9-[2-(trifluoromethoxy)phenyl]-7H-purin-6-yl]formamide (PubChem CID 174765689) has the molecular formula C19H12F3N5O4 and a molecular weight of 431.33 g/mol. Its IUPAC name is N-[2-(3-hydroxyphenyl)-8-oxo-9-[2-(trifluoromethoxy)phenyl]-7H-purin-6-yl]formamide.

Molecular Properties

Compound NameN-[2-(3-hydroxyphenyl)-8-oxo-9-[2-(trifluoromethoxy)phenyl]-7H-purin-6-yl]formamide
PubChem CID174765689
Molecular FormulaC19H12F3N5O4
Molecular Weight431.33 g/mol
Exact Mass431.08
IUPAC NameN-[2-(3-hydroxyphenyl)-8-oxo-9-[2-(trifluoromethoxy)phenyl]-7H-purin-6-yl]formamide
SMILESO=CNc1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2-c1ccccc1OC(F)(F)F
InChIInChI=1S/C19H12F3N5O4/c20-19(21,22)31-13-7-2-1-6-12(13)27-17-14(24-18(27)30)16(23-9-28)25-15(26-17)10-4-3-5-11(29)8-10/h1-9,29H,(H,24,30)(H,23,25,26,28)
InChIKeyWQRGJXWWHDZQAG-UHFFFAOYSA-N
XLogP2.95
TPSA122.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxyphenyl)-8-oxo-9-[2-(trifluoromethoxy)phenyl]-7H-purin-6-yl]formamide?
The IUPAC name of N-[2-(3-hydroxyphenyl)-8-oxo-9-[2-(trifluoromethoxy)phenyl]-7H-purin-6-yl]formamide (CID 174765689) is N-[2-(3-hydroxyphenyl)-8-oxo-9-[2-(trifluoromethoxy)phenyl]-7H-purin-6-yl]formamide.
What is the SMILES notation for N-[2-(3-hydroxyphenyl)-8-oxo-9-[2-(trifluoromethoxy)phenyl]-7H-purin-6-yl]formamide?
The canonical SMILES for N-[2-(3-hydroxyphenyl)-8-oxo-9-[2-(trifluoromethoxy)phenyl]-7H-purin-6-yl]formamide is O=CNc1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2-c1ccccc1OC(F)(F)F.
What is the InChIKey of N-[2-(3-hydroxyphenyl)-8-oxo-9-[2-(trifluoromethoxy)phenyl]-7H-purin-6-yl]formamide?
The InChIKey is WQRGJXWWHDZQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N5O4/c20-19(21,22)31-13-7-2-1-6-12(13)27-17-14(24-18(27)30)16(23-9-28)25-15(26-17)10-4-3-5-11(29)8-10/h1-9,29H,(H,24,30)(H,23,25,26,28).
What are the key properties of N-[2-(3-hydroxyphenyl)-8-oxo-9-[2-(trifluoromethoxy)phenyl]-7H-purin-6-yl]formamide?
N-[2-(3-hydroxyphenyl)-8-oxo-9-[2-(trifluoromethoxy)phenyl]-7H-purin-6-yl]formamide has a molecular weight of 431.33 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxyphenyl)-8-oxo-9-[2-(trifluoromethoxy)phenyl]-7H-purin-6-yl]formamide is sourced from PubChem (CID 174765689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).