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

C18H14F3N5O2 — CID 146364702

IUPAC2-amino-6-(5-methylfuran-2-yl)-9-[[2-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one
SMILESCc1ccc(-c2nc(N)nc3c2[nH]c(=O)n3Cc2ccccc2C(F)(F)F)o1
InChIInChI=1S/C18H14F3N5O2/c1-9-6-7-12(28-9)13-14-15(25-16(22)23-13)26(17(27)24-14)8-10-4-2-3-5-11(10)18(19,20)21/h2-7H,8H2,1H3,(H,24,27)(H2,22,23,25)
InChIKeyAOWRBTDAPSAERW-UHFFFAOYSA-N
MW389.34 g/mol
LogP3.34
Rot. Bonds3

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

2-amino-6-(5-methylfuran-2-yl)-9-[[2-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one (PubChem CID 146364702) has the molecular formula C18H14F3N5O2 and a molecular weight of 389.34 g/mol. Its IUPAC name is 2-amino-6-(5-methylfuran-2-yl)-9-[[2-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-amino-6-(5-methylfuran-2-yl)-9-[[2-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one
PubChem CID146364702
Molecular FormulaC18H14F3N5O2
Molecular Weight389.34 g/mol
Exact Mass389.11
IUPAC Name2-amino-6-(5-methylfuran-2-yl)-9-[[2-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one
SMILESCc1ccc(-c2nc(N)nc3c2[nH]c(=O)n3Cc2ccccc2C(F)(F)F)o1
InChIInChI=1S/C18H14F3N5O2/c1-9-6-7-12(28-9)13-14-15(25-16(22)23-13)26(17(27)24-14)8-10-4-2-3-5-11(10)18(19,20)21/h2-7H,8H2,1H3,(H,24,27)(H2,22,23,25)
InChIKeyAOWRBTDAPSAERW-UHFFFAOYSA-N
XLogP3.34
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(5-methylfuran-2-yl)-9-[[2-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 2-amino-6-(5-methylfuran-2-yl)-9-[[2-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one (CID 146364702) is 2-amino-6-(5-methylfuran-2-yl)-9-[[2-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 2-amino-6-(5-methylfuran-2-yl)-9-[[2-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-amino-6-(5-methylfuran-2-yl)-9-[[2-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one is Cc1ccc(-c2nc(N)nc3c2[nH]c(=O)n3Cc2ccccc2C(F)(F)F)o1.
What is the InChIKey of 2-amino-6-(5-methylfuran-2-yl)-9-[[2-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one?
The InChIKey is AOWRBTDAPSAERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O2/c1-9-6-7-12(28-9)13-14-15(25-16(22)23-13)26(17(27)24-14)8-10-4-2-3-5-11(10)18(19,20)21/h2-7H,8H2,1H3,(H,24,27)(H2,22,23,25).
What are the key properties of 2-amino-6-(5-methylfuran-2-yl)-9-[[2-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one?
2-amino-6-(5-methylfuran-2-yl)-9-[[2-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one has a molecular weight of 389.34 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(5-methylfuran-2-yl)-9-[[2-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 146364702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).