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

C20H20ClF3N8O2 — CID 59395873

IUPAC8-chloro-3-propyl-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione
SMILESCCCn1c(=O)n(CCCn2nnc(Cc3cccc(C(F)(F)F)c3)n2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C20H20ClF3N8O2/c1-2-7-30-16-15(25-18(21)26-16)17(33)31(19(30)34)8-4-9-32-28-14(27-29-32)11-12-5-3-6-13(10-12)20(22,23)24/h3,5-6,10H,2,4,7-9,11H2,1H3,(H,25,26)
InChIKeySMWKHVMGBKGSNR-UHFFFAOYSA-N
MW496.88 g/mol
LogP2.64
Rot. Bonds8

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

8-chloro-3-propyl-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione (PubChem CID 59395873) has the molecular formula C20H20ClF3N8O2 and a molecular weight of 496.88 g/mol. Its IUPAC name is 8-chloro-3-propyl-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-chloro-3-propyl-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione
PubChem CID59395873
Molecular FormulaC20H20ClF3N8O2
Molecular Weight496.88 g/mol
Exact Mass496.13
IUPAC Name8-chloro-3-propyl-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione
SMILESCCCn1c(=O)n(CCCn2nnc(Cc3cccc(C(F)(F)F)c3)n2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C20H20ClF3N8O2/c1-2-7-30-16-15(25-18(21)26-16)17(33)31(19(30)34)8-4-9-32-28-14(27-29-32)11-12-5-3-6-13(10-12)20(22,23)24/h3,5-6,10H,2,4,7-9,11H2,1H3,(H,25,26)
InChIKeySMWKHVMGBKGSNR-UHFFFAOYSA-N
XLogP2.64
TPSA116.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.88
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

Cvt-6883
CID 11270783
8-Benzyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 73001
1-ethyl-8-(1-(3-(trifluoromethyl)benzyl)-1H-pyrazol-4-yl)-1H-purine-2,6(3H,7H)-dione
CID 11774068
Sch-51866
CID 15473392
8-(1-(3-(trifluoromethyl)benzyl)-1H-pyrazol-4-yl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 9822488
8-[(Benzyl-methyl-amino)-methyl]-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
CID 650949
8-[(dibenzylamino)methyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 662855
Mdl 102234
CID 192286
8-(1-Methyl-2-phenyl-ethyl)-1,3-dipropyl-3,7-dihydro-purine-2,6-dione
CID 9798695
A2B receptor antagonist 1
CID 9821879
8-(1-(2-chloro-5-(trifluoromethyl)benzyl)-1H-pyrazol-4-yl)-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione
CID 9870396
8-(1-(3-(trifluoromethyl)benzyl)-1H-pyrazol-4-yl)-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione
CID 9890439

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-propyl-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione?
The IUPAC name of 8-chloro-3-propyl-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione (CID 59395873) is 8-chloro-3-propyl-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-propyl-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione?
The canonical SMILES for 8-chloro-3-propyl-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione is CCCn1c(=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-propyl-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione?
The InChIKey is SMWKHVMGBKGSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N8O2/c1-2-7-30-16-15(25-18(21)26-16)17(33)31(19(30)34)8-4-9-32-28-14(27-29-32)11-12-5-3-6-13(10-12)20(22,23)24/h3,5-6,10H,2,4,7-9,11H2,1H3,(H,25,26).
What are the key properties of 8-chloro-3-propyl-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione?
8-chloro-3-propyl-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione has a molecular weight of 496.88 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-propyl-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione is sourced from PubChem (CID 59395873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).