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

C20H22ClFN8O2 — CID 59395698

IUPAC3-butyl-8-chloro-1-[3-[5-[(2-fluorophenyl)methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione
SMILESCCCCn1c(=O)n(CCCn2nnc(Cc3ccccc3F)n2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C20H22ClFN8O2/c1-2-3-9-28-17-16(23-19(21)24-17)18(31)29(20(28)32)10-6-11-30-26-15(25-27-30)12-13-7-4-5-8-14(13)22/h4-5,7-8H,2-3,6,9-12H2,1H3,(H,23,24)
InChIKeyGSFQABGSMXZHAU-UHFFFAOYSA-N
MW460.90 g/mol
LogP2.15
Rot. Bonds9

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

3-butyl-8-chloro-1-[3-[5-[(2-fluorophenyl)methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione (PubChem CID 59395698) has the molecular formula C20H22ClFN8O2 and a molecular weight of 460.90 g/mol. Its IUPAC name is 3-butyl-8-chloro-1-[3-[5-[(2-fluorophenyl)methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-chloro-1-[3-[5-[(2-fluorophenyl)methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione
PubChem CID59395698
Molecular FormulaC20H22ClFN8O2
Molecular Weight460.90 g/mol
Exact Mass460.15
IUPAC Name3-butyl-8-chloro-1-[3-[5-[(2-fluorophenyl)methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione
SMILESCCCCn1c(=O)n(CCCn2nnc(Cc3ccccc3F)n2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C20H22ClFN8O2/c1-2-3-9-28-17-16(23-19(21)24-17)18(31)29(20(28)32)10-6-11-30-26-15(25-27-30)12-13-7-4-5-8-14(13)22/h4-5,7-8H,2-3,6,9-12H2,1H3,(H,23,24)
InChIKeyGSFQABGSMXZHAU-UHFFFAOYSA-N
XLogP2.15
TPSA116.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.90
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-chloro-1-[3-[5-[(2-fluorophenyl)methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione?
The IUPAC name of 3-butyl-8-chloro-1-[3-[5-[(2-fluorophenyl)methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione (CID 59395698) is 3-butyl-8-chloro-1-[3-[5-[(2-fluorophenyl)methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione.
What is the SMILES notation for 3-butyl-8-chloro-1-[3-[5-[(2-fluorophenyl)methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione?
The canonical SMILES for 3-butyl-8-chloro-1-[3-[5-[(2-fluorophenyl)methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione is CCCCn1c(=O)n(CCCn2nnc(Cc3ccccc3F)n2)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 3-butyl-8-chloro-1-[3-[5-[(2-fluorophenyl)methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione?
The InChIKey is GSFQABGSMXZHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN8O2/c1-2-3-9-28-17-16(23-19(21)24-17)18(31)29(20(28)32)10-6-11-30-26-15(25-27-30)12-13-7-4-5-8-14(13)22/h4-5,7-8H,2-3,6,9-12H2,1H3,(H,23,24).
What are the key properties of 3-butyl-8-chloro-1-[3-[5-[(2-fluorophenyl)methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione?
3-butyl-8-chloro-1-[3-[5-[(2-fluorophenyl)methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione has a molecular weight of 460.90 g/mol, XLogP of 2.15, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-chloro-1-[3-[5-[(2-fluorophenyl)methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione is sourced from PubChem (CID 59395698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).