1-(3-chloropropyl)-3,7-dimethylpurine-2,6-dione;1-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3,7-dimethylpurine-2,6-dione

C34H43ClFN9O5 — CID 159304256

IUPAC1-(3-chloropropyl)-3,7-dimethylpurine-2,6-dione;1-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCCl)c(=O)n2C.Cn1cnc2c1c(=O)n(CCCN1C3CCC1CC(OCc1ccccc1F)C3)c(=O)n2C
InChIInChI=1S/C24H30FN5O3.C10H13ClN4O2/c1-27-15-26-22-21(27)23(31)30(24(32)28(22)2)11-5-10-29-17-8-9-18(29)13-19(12-17)33-14-16-6-3-4-7-20(16)25;1-13-6-12-8-7(13)9(16)15(5-3-4-11)10(17)14(8)2/h3-4,6-7,15,17-19H,5,8-14H2,1-2H3;6H,3-5H2,1-2H3
InChIKeyLBSGZXGYLHJMQK-UHFFFAOYSA-N
MW712.23 g/mol
LogP2.24
Rot. Bonds10

About 1-(3-chloropropyl)-3,7-dimethylpurine-2,6-dione;1-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3,7-dimethylpurine-2,6-dione

1-(3-chloropropyl)-3,7-dimethylpurine-2,6-dione;1-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 159304256) has the molecular formula C34H43ClFN9O5 and a molecular weight of 712.23 g/mol. Its IUPAC name is 1-(3-chloropropyl)-3,7-dimethylpurine-2,6-dione;1-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-(3-chloropropyl)-3,7-dimethylpurine-2,6-dione;1-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3,7-dimethylpurine-2,6-dione
PubChem CID159304256
Molecular FormulaC34H43ClFN9O5
Molecular Weight712.23 g/mol
Exact Mass711.31
IUPAC Name1-(3-chloropropyl)-3,7-dimethylpurine-2,6-dione;1-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCCl)c(=O)n2C.Cn1cnc2c1c(=O)n(CCCN1C3CCC1CC(OCc1ccccc1F)C3)c(=O)n2C
InChIInChI=1S/C24H30FN5O3.C10H13ClN4O2/c1-27-15-26-22-21(27)23(31)30(24(32)28(22)2)11-5-10-29-17-8-9-18(29)13-19(12-17)33-14-16-6-3-4-7-20(16)25;1-13-6-12-8-7(13)9(16)15(5-3-4-11)10(17)14(8)2/h3-4,6-7,15,17-19H,5,8-14H2,1-2H3;6H,3-5H2,1-2H3
InChIKeyLBSGZXGYLHJMQK-UHFFFAOYSA-N
XLogP2.24
TPSA136.11 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.23
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-(3-chloropropyl)-3,7-dimethylpurine-2,6-dione;1-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3,7-dimethylpurine-2,6-dione with MolForge

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Related Compounds

1-[3-[cyclopropyl-[(2-fluorophenyl)methyl]amino]propyl]-3,7-dimethylpurine-2,6-dione
CID 86911669
6-ethyl-1-methyl-3-[3-[3-[(2-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,3,5-triazine-2,4-dione;oxalic acid
CID 68675315
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
1,3-bis(5-chloropentyl)-7-methylpurine-2,6-dione
CID 14416834
1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604418
6-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-8H-imidazo[1,2-c]pyrimidine-5,7-dione;phenyl N-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-phenoxycarbonylcarbamate
CID 158113007
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
3,7-dimethyl-1-[9-(oxiran-2-yl)nonyl]purine-2,6-dione
CID 15885496
3,7-dimethyl-1-[16-(oxiran-2-yl)hexadecyl]purine-2,6-dione
CID 19098209
3,7-dimethyl-1-[3-(2-methylpiperidin-1-yl)propyl]purine-2,6-dione
CID 56810324
3,7-dimethyl-1-[3-(oxiran-2-yl)propyl]purine-2,6-dione
CID 54391228
3,7-dimethyl-1-[3-(2-phenoxyethylsulfanyl)propyl]purine-2,6-dione
CID 84603199

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-3,7-dimethylpurine-2,6-dione;1-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-(3-chloropropyl)-3,7-dimethylpurine-2,6-dione;1-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3,7-dimethylpurine-2,6-dione (CID 159304256) is 1-(3-chloropropyl)-3,7-dimethylpurine-2,6-dione;1-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-(3-chloropropyl)-3,7-dimethylpurine-2,6-dione;1-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-(3-chloropropyl)-3,7-dimethylpurine-2,6-dione;1-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3,7-dimethylpurine-2,6-dione is Cn1cnc2c1c(=O)n(CCCCl)c(=O)n2C.Cn1cnc2c1c(=O)n(CCCN1C3CCC1CC(OCc1ccccc1F)C3)c(=O)n2C.
What is the InChIKey of 1-(3-chloropropyl)-3,7-dimethylpurine-2,6-dione;1-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is LBSGZXGYLHJMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O3.C10H13ClN4O2/c1-27-15-26-22-21(27)23(31)30(24(32)28(22)2)11-5-10-29-17-8-9-18(29)13-19(12-17)33-14-16-6-3-4-7-20(16)25;1-13-6-12-8-7(13)9(16)15(5-3-4-11)10(17)14(8)2/h3-4,6-7,15,17-19H,5,8-14H2,1-2H3;6H,3-5H2,1-2H3.
What are the key properties of 1-(3-chloropropyl)-3,7-dimethylpurine-2,6-dione;1-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3,7-dimethylpurine-2,6-dione?
1-(3-chloropropyl)-3,7-dimethylpurine-2,6-dione;1-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 712.23 g/mol, XLogP of 2.24, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-3,7-dimethylpurine-2,6-dione;1-[3-[3-[(2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 159304256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).