1-[[3,5-dimethyl-2-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,7-dimethylpurine-2,6-dione

C23H31N5O3 — CID 171108970

IUPAC1-[[3,5-dimethyl-2-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,7-dimethylpurine-2,6-dione
SMILESCc1cc(C)c(OCCC2CCCCN2)c(Cn2c(=O)c3c(ncn3C)n(C)c2=O)c1
InChIInChI=1S/C23H31N5O3/c1-15-11-16(2)20(31-10-8-18-7-5-6-9-24-18)17(12-15)13-28-22(29)19-21(25-14-26(19)3)27(4)23(28)30/h11-12,14,18,24H,5-10,13H2,1-4H3
InChIKeyFVDLBMRWRYNPEZ-UHFFFAOYSA-N
MW425.53 g/mol
LogP2.01
Rot. Bonds6

About 1-[[3,5-dimethyl-2-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,7-dimethylpurine-2,6-dione

1-[[3,5-dimethyl-2-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 171108970) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-[[3,5-dimethyl-2-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[[3,5-dimethyl-2-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,7-dimethylpurine-2,6-dione
PubChem CID171108970
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name1-[[3,5-dimethyl-2-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,7-dimethylpurine-2,6-dione
SMILESCc1cc(C)c(OCCC2CCCCN2)c(Cn2c(=O)c3c(ncn3C)n(C)c2=O)c1
InChIInChI=1S/C23H31N5O3/c1-15-11-16(2)20(31-10-8-18-7-5-6-9-24-18)17(12-15)13-28-22(29)19-21(25-14-26(19)3)27(4)23(28)30/h11-12,14,18,24H,5-10,13H2,1-4H3
InChIKeyFVDLBMRWRYNPEZ-UHFFFAOYSA-N
XLogP2.01
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[[3,5-dimethyl-2-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,7-dimethylpurine-2,6-dione with MolForge

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Related Compounds

3,7-dimethyl-1-[2-(4-oxocyclohexyl)ethyl]purine-2,6-dione
CID 121279345
7-methyl-3-propyl-1-(pyrrolidin-2-ylmethyl)purine-2,6-dione
CID 82466277
3,7-dimethyl-1-[3-(oxiran-2-yl)propyl]purine-2,6-dione
CID 54391228
3-butan-2-yl-7-methyl-1-(pyrrolidin-2-ylmethyl)purine-2,6-dione
CID 82466380
1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione
CID 141171430
1-[[3-(2-cyclobutylethyl)oxetan-3-yl]methyl]-3,7-dimethylpurine-2,6-dione
CID 145188786
3,7-dimethyl-1-(2H-tetrazol-5-ylmethyl)purine-2,6-dione
CID 51058619
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-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-(3,5-dimethylphenoxy)acetate
CID 8911675
1,8-dimethyl-3-(piperidin-2-ylmethyl)quinazoline-2,4-dione
CID 117263187

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-dimethyl-2-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[[3,5-dimethyl-2-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,7-dimethylpurine-2,6-dione (CID 171108970) is 1-[[3,5-dimethyl-2-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[[3,5-dimethyl-2-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[[3,5-dimethyl-2-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,7-dimethylpurine-2,6-dione is Cc1cc(C)c(OCCC2CCCCN2)c(Cn2c(=O)c3c(ncn3C)n(C)c2=O)c1.
What is the InChIKey of 1-[[3,5-dimethyl-2-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is FVDLBMRWRYNPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-15-11-16(2)20(31-10-8-18-7-5-6-9-24-18)17(12-15)13-28-22(29)19-21(25-14-26(19)3)27(4)23(28)30/h11-12,14,18,24H,5-10,13H2,1-4H3.
What are the key properties of 1-[[3,5-dimethyl-2-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,7-dimethylpurine-2,6-dione?
1-[[3,5-dimethyl-2-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 425.53 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-dimethyl-2-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 171108970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).