8-chloro-3-(2-ethoxyethyl)-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione

C21H22ClF3N8O3 — CID 59395648

IUPAC8-chloro-3-(2-ethoxyethyl)-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione
SMILESCCOCCn1c(=O)n(CCCn2nnc(Cc3cccc(C(F)(F)F)c3)n2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C21H22ClF3N8O3/c1-2-36-10-9-31-17-16(26-19(22)27-17)18(34)32(20(31)35)7-4-8-33-29-15(28-30-33)12-13-5-3-6-14(11-13)21(23,24)25/h3,5-6,11H,2,4,7-10,12H2,1H3,(H,26,27)
InChIKeyBONIDKOYNJPKNE-UHFFFAOYSA-N
MW526.91 g/mol
LogP2.26
Rot. Bonds10

About 8-chloro-3-(2-ethoxyethyl)-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione

8-chloro-3-(2-ethoxyethyl)-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione (PubChem CID 59395648) has the molecular formula C21H22ClF3N8O3 and a molecular weight of 526.91 g/mol. Its IUPAC name is 8-chloro-3-(2-ethoxyethyl)-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-chloro-3-(2-ethoxyethyl)-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione
PubChem CID59395648
Molecular FormulaC21H22ClF3N8O3
Molecular Weight526.91 g/mol
Exact Mass526.15
IUPAC Name8-chloro-3-(2-ethoxyethyl)-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione
SMILESCCOCCn1c(=O)n(CCCn2nnc(Cc3cccc(C(F)(F)F)c3)n2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C21H22ClF3N8O3/c1-2-36-10-9-31-17-16(26-19(22)27-17)18(34)32(20(31)35)7-4-8-33-29-15(28-30-33)12-13-5-3-6-14(11-13)21(23,24)25/h3,5-6,11H,2,4,7-10,12H2,1H3,(H,26,27)
InChIKeyBONIDKOYNJPKNE-UHFFFAOYSA-N
XLogP2.26
TPSA125.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.91
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 8-chloro-3-(2-ethoxyethyl)-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione?
The IUPAC name of 8-chloro-3-(2-ethoxyethyl)-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione (CID 59395648) is 8-chloro-3-(2-ethoxyethyl)-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione.
What is the SMILES notation for 8-chloro-3-(2-ethoxyethyl)-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione?
The canonical SMILES for 8-chloro-3-(2-ethoxyethyl)-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione is CCOCCn1c(=O)n(CCCn2nnc(Cc3cccc(C(F)(F)F)c3)n2)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 8-chloro-3-(2-ethoxyethyl)-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione?
The InChIKey is BONIDKOYNJPKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N8O3/c1-2-36-10-9-31-17-16(26-19(22)27-17)18(34)32(20(31)35)7-4-8-33-29-15(28-30-33)12-13-5-3-6-14(11-13)21(23,24)25/h3,5-6,11H,2,4,7-10,12H2,1H3,(H,26,27).
What are the key properties of 8-chloro-3-(2-ethoxyethyl)-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione?
8-chloro-3-(2-ethoxyethyl)-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione has a molecular weight of 526.91 g/mol, XLogP of 2.26, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-(2-ethoxyethyl)-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione is sourced from PubChem (CID 59395648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).