2-amino-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6-(5-methylfuran-2-yl)-7H-purin-8-one

C18H13F4N5O2 — CID 146364784

IUPAC2-amino-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6-(5-methylfuran-2-yl)-7H-purin-8-one
SMILESCc1ccc(-c2nc(N)nc3c2[nH]c(=O)n3Cc2ccc(F)cc2C(F)(F)F)o1
InChIInChI=1S/C18H13F4N5O2/c1-8-2-5-12(29-8)13-14-15(26-16(23)24-13)27(17(28)25-14)7-9-3-4-10(19)6-11(9)18(20,21)22/h2-6H,7H2,1H3,(H,25,28)(H2,23,24,26)
InChIKeyGEPPBDPUMGCDRF-UHFFFAOYSA-N
MW407.33 g/mol
LogP3.48
Rot. Bonds3

About 2-amino-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6-(5-methylfuran-2-yl)-7H-purin-8-one

2-amino-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6-(5-methylfuran-2-yl)-7H-purin-8-one (PubChem CID 146364784) has the molecular formula C18H13F4N5O2 and a molecular weight of 407.33 g/mol. Its IUPAC name is 2-amino-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6-(5-methylfuran-2-yl)-7H-purin-8-one.

Molecular Properties

Compound Name2-amino-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6-(5-methylfuran-2-yl)-7H-purin-8-one
PubChem CID146364784
Molecular FormulaC18H13F4N5O2
Molecular Weight407.33 g/mol
Exact Mass407.10
IUPAC Name2-amino-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6-(5-methylfuran-2-yl)-7H-purin-8-one
SMILESCc1ccc(-c2nc(N)nc3c2[nH]c(=O)n3Cc2ccc(F)cc2C(F)(F)F)o1
InChIInChI=1S/C18H13F4N5O2/c1-8-2-5-12(29-8)13-14-15(26-16(23)24-13)27(17(28)25-14)7-9-3-4-10(19)6-11(9)18(20,21)22/h2-6H,7H2,1H3,(H,25,28)(H2,23,24,26)
InChIKeyGEPPBDPUMGCDRF-UHFFFAOYSA-N
XLogP3.48
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6-(5-methylfuran-2-yl)-7H-purin-8-one?
The IUPAC name of 2-amino-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6-(5-methylfuran-2-yl)-7H-purin-8-one (CID 146364784) is 2-amino-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6-(5-methylfuran-2-yl)-7H-purin-8-one.
What is the SMILES notation for 2-amino-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6-(5-methylfuran-2-yl)-7H-purin-8-one?
The canonical SMILES for 2-amino-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6-(5-methylfuran-2-yl)-7H-purin-8-one is Cc1ccc(-c2nc(N)nc3c2[nH]c(=O)n3Cc2ccc(F)cc2C(F)(F)F)o1.
What is the InChIKey of 2-amino-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6-(5-methylfuran-2-yl)-7H-purin-8-one?
The InChIKey is GEPPBDPUMGCDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N5O2/c1-8-2-5-12(29-8)13-14-15(26-16(23)24-13)27(17(28)25-14)7-9-3-4-10(19)6-11(9)18(20,21)22/h2-6H,7H2,1H3,(H,25,28)(H2,23,24,26).
What are the key properties of 2-amino-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6-(5-methylfuran-2-yl)-7H-purin-8-one?
2-amino-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6-(5-methylfuran-2-yl)-7H-purin-8-one has a molecular weight of 407.33 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6-(5-methylfuran-2-yl)-7H-purin-8-one is sourced from PubChem (CID 146364784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).