7-[(4-chlorophenyl)methyl]-1-[2-(1-methoxycyclopropyl)ethyl]-3-methyl-8-propylsulfanylpurine-2,6-dione

C22H27ClN4O3S — CID 129112637

IUPAC7-[(4-chlorophenyl)methyl]-1-[2-(1-methoxycyclopropyl)ethyl]-3-methyl-8-propylsulfanylpurine-2,6-dione
SMILESCCCSc1nc2c(c(=O)n(CCC3(OC)CC3)c(=O)n2C)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN4O3S/c1-4-13-31-20-24-18-17(27(20)14-15-5-7-16(23)8-6-15)19(28)26(21(29)25(18)2)12-11-22(30-3)9-10-22/h5-8H,4,9-14H2,1-3H3
InChIKeyKLQRUMQSZJYHEK-UHFFFAOYSA-N
MW463.00 g/mol
LogP3.67
Rot. Bonds9

About 7-[(4-chlorophenyl)methyl]-1-[2-(1-methoxycyclopropyl)ethyl]-3-methyl-8-propylsulfanylpurine-2,6-dione

7-[(4-chlorophenyl)methyl]-1-[2-(1-methoxycyclopropyl)ethyl]-3-methyl-8-propylsulfanylpurine-2,6-dione (PubChem CID 129112637) has the molecular formula C22H27ClN4O3S and a molecular weight of 463.00 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-[2-(1-methoxycyclopropyl)ethyl]-3-methyl-8-propylsulfanylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1-[2-(1-methoxycyclopropyl)ethyl]-3-methyl-8-propylsulfanylpurine-2,6-dione
PubChem CID129112637
Molecular FormulaC22H27ClN4O3S
Molecular Weight463.00 g/mol
Exact Mass462.15
IUPAC Name7-[(4-chlorophenyl)methyl]-1-[2-(1-methoxycyclopropyl)ethyl]-3-methyl-8-propylsulfanylpurine-2,6-dione
SMILESCCCSc1nc2c(c(=O)n(CCC3(OC)CC3)c(=O)n2C)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN4O3S/c1-4-13-31-20-24-18-17(27(20)14-15-5-7-16(23)8-6-15)19(28)26(21(29)25(18)2)12-11-22(30-3)9-10-22/h5-8H,4,9-14H2,1-3H3
InChIKeyKLQRUMQSZJYHEK-UHFFFAOYSA-N
XLogP3.67
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.00
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-[(4-chlorophenyl)methyl]-1-[2-(1-methoxycyclopropyl)ethyl]-3-methyl-8-propylsulfanylpurine-2,6-dione with MolForge

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Related Compounds

7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-propylsulfanylpurine-2,6-dione;ethane;propane-1-thiol
CID 144762164
1-butyl-7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-3-methylpurine-2,6-dione
CID 90441039
7-[(4-chlorophenyl)methyl]-1-[2-(1-methoxycyclopropyl)ethyl]-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione
CID 123944346
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 987069
7-[(4-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
CID 90403785
1,7-bis[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-3-methylpurine-2,6-dione
CID 4538499
8-(4-chlorophenyl)sulfanyl-1-[(4-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 3939958
7-[(4-chlorophenyl)methyl]-8-dodecylsulfanyl-3-methylpurine-2,6-dione
CID 3113037
7-[(4-chlorophenyl)methyl]-3-methyl-8-methylsulfanyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione
CID 90402718
1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 662349
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-pentoxypurine-2,6-dione
CID 90403103
8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 3152863

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-[2-(1-methoxycyclopropyl)ethyl]-3-methyl-8-propylsulfanylpurine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-[2-(1-methoxycyclopropyl)ethyl]-3-methyl-8-propylsulfanylpurine-2,6-dione (CID 129112637) is 7-[(4-chlorophenyl)methyl]-1-[2-(1-methoxycyclopropyl)ethyl]-3-methyl-8-propylsulfanylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-[2-(1-methoxycyclopropyl)ethyl]-3-methyl-8-propylsulfanylpurine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-[2-(1-methoxycyclopropyl)ethyl]-3-methyl-8-propylsulfanylpurine-2,6-dione is CCCSc1nc2c(c(=O)n(CCC3(OC)CC3)c(=O)n2C)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-[2-(1-methoxycyclopropyl)ethyl]-3-methyl-8-propylsulfanylpurine-2,6-dione?
The InChIKey is KLQRUMQSZJYHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O3S/c1-4-13-31-20-24-18-17(27(20)14-15-5-7-16(23)8-6-15)19(28)26(21(29)25(18)2)12-11-22(30-3)9-10-22/h5-8H,4,9-14H2,1-3H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-[2-(1-methoxycyclopropyl)ethyl]-3-methyl-8-propylsulfanylpurine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1-[2-(1-methoxycyclopropyl)ethyl]-3-methyl-8-propylsulfanylpurine-2,6-dione has a molecular weight of 463.00 g/mol, XLogP of 3.67, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1-[2-(1-methoxycyclopropyl)ethyl]-3-methyl-8-propylsulfanylpurine-2,6-dione is sourced from PubChem (CID 129112637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).