1-[3-(3-benzhydryl-1,2,4-oxadiazol-5-yl)propyl]-3-butyl-8-chloro-7H-purine-2,6-dione

C27H27ClN6O3 — CID 59405105

IUPAC1-[3-(3-benzhydryl-1,2,4-oxadiazol-5-yl)propyl]-3-butyl-8-chloro-7H-purine-2,6-dione
SMILESCCCCn1c(=O)n(CCCc2nc(C(c3ccccc3)c3ccccc3)no2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C27H27ClN6O3/c1-2-3-16-33-24-22(30-26(28)31-24)25(35)34(27(33)36)17-10-15-20-29-23(32-37-20)21(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,21H,2-3,10,15-17H2,1H3,(H,30,31)
InChIKeyTUMSWRVXTSFXKJ-UHFFFAOYSA-N
MW519.01 g/mol
LogP4.54
Rot. Bonds10

About 1-[3-(3-benzhydryl-1,2,4-oxadiazol-5-yl)propyl]-3-butyl-8-chloro-7H-purine-2,6-dione

1-[3-(3-benzhydryl-1,2,4-oxadiazol-5-yl)propyl]-3-butyl-8-chloro-7H-purine-2,6-dione (PubChem CID 59405105) has the molecular formula C27H27ClN6O3 and a molecular weight of 519.01 g/mol. Its IUPAC name is 1-[3-(3-benzhydryl-1,2,4-oxadiazol-5-yl)propyl]-3-butyl-8-chloro-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-[3-(3-benzhydryl-1,2,4-oxadiazol-5-yl)propyl]-3-butyl-8-chloro-7H-purine-2,6-dione
PubChem CID59405105
Molecular FormulaC27H27ClN6O3
Molecular Weight519.01 g/mol
Exact Mass518.18
IUPAC Name1-[3-(3-benzhydryl-1,2,4-oxadiazol-5-yl)propyl]-3-butyl-8-chloro-7H-purine-2,6-dione
SMILESCCCCn1c(=O)n(CCCc2nc(C(c3ccccc3)c3ccccc3)no2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C27H27ClN6O3/c1-2-3-16-33-24-22(30-26(28)31-24)25(35)34(27(33)36)17-10-15-20-29-23(32-37-20)21(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,21H,2-3,10,15-17H2,1H3,(H,30,31)
InChIKeyTUMSWRVXTSFXKJ-UHFFFAOYSA-N
XLogP4.54
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.01
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[3-(3-benzhydryl-1,2,4-oxadiazol-5-yl)propyl]-3-butyl-8-chloro-7H-purine-2,6-dione with MolForge

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Related Compounds

1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]-3-butyl-8-chloro-7H-purine-2,6-dione
CID 59395874
8-chloro-3-pentyl-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-7H-purine-2,6-dione
CID 59395420
3-butyl-8-chloro-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)butyl]-7H-purine-2,6-dione
CID 59395482
3-butyl-8-chloro-1-[3-[3-[(2,3-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione
CID 59395700
3-butyl-8-chloro-1-[3-[3-[(3,5-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione
CID 59395785
8-chloro-1-[3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-3-pentyl-7H-purine-2,6-dione
CID 59395525
3-butyl-8-chloro-1-[4-(5-phenyl-1,3-oxazol-2-yl)butyl]-7H-purine-2,6-dione
CID 59395513
3-butyl-8-chloro-1-[3-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione
CID 59395522
3-butyl-8-chloro-1-[3-[3-[2-(2,4-difluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione
CID 59405162
3-butyl-8-chloro-1-[3-[3-[(5-chloro-2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione
CID 59395409
8-chloro-3-(2-methylbutyl)-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-7H-purine-2,6-dione
CID 66812565
3-butyl-8-chloro-1-[3-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]propyl]-7H-purine-2,6-dione
CID 66813051

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-benzhydryl-1,2,4-oxadiazol-5-yl)propyl]-3-butyl-8-chloro-7H-purine-2,6-dione?
The IUPAC name of 1-[3-(3-benzhydryl-1,2,4-oxadiazol-5-yl)propyl]-3-butyl-8-chloro-7H-purine-2,6-dione (CID 59405105) is 1-[3-(3-benzhydryl-1,2,4-oxadiazol-5-yl)propyl]-3-butyl-8-chloro-7H-purine-2,6-dione.
What is the SMILES notation for 1-[3-(3-benzhydryl-1,2,4-oxadiazol-5-yl)propyl]-3-butyl-8-chloro-7H-purine-2,6-dione?
The canonical SMILES for 1-[3-(3-benzhydryl-1,2,4-oxadiazol-5-yl)propyl]-3-butyl-8-chloro-7H-purine-2,6-dione is CCCCn1c(=O)n(CCCc2nc(C(c3ccccc3)c3ccccc3)no2)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 1-[3-(3-benzhydryl-1,2,4-oxadiazol-5-yl)propyl]-3-butyl-8-chloro-7H-purine-2,6-dione?
The InChIKey is TUMSWRVXTSFXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O3/c1-2-3-16-33-24-22(30-26(28)31-24)25(35)34(27(33)36)17-10-15-20-29-23(32-37-20)21(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,21H,2-3,10,15-17H2,1H3,(H,30,31).
What are the key properties of 1-[3-(3-benzhydryl-1,2,4-oxadiazol-5-yl)propyl]-3-butyl-8-chloro-7H-purine-2,6-dione?
1-[3-(3-benzhydryl-1,2,4-oxadiazol-5-yl)propyl]-3-butyl-8-chloro-7H-purine-2,6-dione has a molecular weight of 519.01 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-benzhydryl-1,2,4-oxadiazol-5-yl)propyl]-3-butyl-8-chloro-7H-purine-2,6-dione is sourced from PubChem (CID 59405105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).