8-chloro-1-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione

C19H20ClFN8O2 — CID 59395784

IUPAC8-chloro-1-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)n(CCCn2nnc(Cc3ccc(F)cc3)n2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C19H20ClFN8O2/c1-2-8-27-16-15(22-18(20)23-16)17(30)28(19(27)31)9-3-10-29-25-14(24-26-29)11-12-4-6-13(21)7-5-12/h4-7H,2-3,8-11H2,1H3,(H,22,23)
InChIKeyYMDUMWBZAQMWQU-UHFFFAOYSA-N
MW446.87 g/mol
LogP1.76
Rot. Bonds8

About 8-chloro-1-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione

8-chloro-1-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione (PubChem CID 59395784) has the molecular formula C19H20ClFN8O2 and a molecular weight of 446.87 g/mol. Its IUPAC name is 8-chloro-1-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-chloro-1-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione
PubChem CID59395784
Molecular FormulaC19H20ClFN8O2
Molecular Weight446.87 g/mol
Exact Mass446.14
IUPAC Name8-chloro-1-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)n(CCCn2nnc(Cc3ccc(F)cc3)n2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C19H20ClFN8O2/c1-2-8-27-16-15(22-18(20)23-16)17(30)28(19(27)31)9-3-10-29-25-14(24-26-29)11-12-4-6-13(21)7-5-12/h4-7H,2-3,8-11H2,1H3,(H,22,23)
InChIKeyYMDUMWBZAQMWQU-UHFFFAOYSA-N
XLogP1.76
TPSA116.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.87
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-chloro-1-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione?
The IUPAC name of 8-chloro-1-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione (CID 59395784) is 8-chloro-1-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-chloro-1-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione?
The canonical SMILES for 8-chloro-1-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione is CCCn1c(=O)n(CCCn2nnc(Cc3ccc(F)cc3)n2)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 8-chloro-1-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione?
The InChIKey is YMDUMWBZAQMWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN8O2/c1-2-8-27-16-15(22-18(20)23-16)17(30)28(19(27)31)9-3-10-29-25-14(24-26-29)11-12-4-6-13(21)7-5-12/h4-7H,2-3,8-11H2,1H3,(H,22,23).
What are the key properties of 8-chloro-1-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione?
8-chloro-1-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione has a molecular weight of 446.87 g/mol, XLogP of 1.76, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[3-[5-[(4-fluorophenyl)methyl]tetrazol-2-yl]propyl]-3-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 59395784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).