7-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione

C19H22F2N6O3 — CID 10273630

IUPAC7-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccccc2OC(F)F)n(C)c1=O
InChIInChI=1S/C19H22F2N6O3/c1-24-15-14(16(28)25(2)19(24)29)27(18(23-15)26-9-7-22-8-10-26)11-12-5-3-4-6-13(12)30-17(20)21/h3-6,17,22H,7-11H2,1-2H3
InChIKeyFGLVRZOGQIYUNT-UHFFFAOYSA-N
MW420.42 g/mol
LogP0.49
Rot. Bonds5

About 7-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione

7-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione (PubChem CID 10273630) has the molecular formula C19H22F2N6O3 and a molecular weight of 420.42 g/mol. Its IUPAC name is 7-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
PubChem CID10273630
Molecular FormulaC19H22F2N6O3
Molecular Weight420.42 g/mol
Exact Mass420.17
IUPAC Name7-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccccc2OC(F)F)n(C)c1=O
InChIInChI=1S/C19H22F2N6O3/c1-24-15-14(16(28)25(2)19(24)29)27(18(23-15)26-9-7-22-8-10-26)11-12-5-3-4-6-13(12)30-17(20)21/h3-6,17,22H,7-11H2,1-2H3
InChIKeyFGLVRZOGQIYUNT-UHFFFAOYSA-N
XLogP0.49
TPSA86.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione with MolForge

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Related Compounds

8-[(2-aminocyclohexyl)amino]-7-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethylpurine-2,6-dione
CID 59106873
4-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoic acid
CID 142105313
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 983096
1,3,7-trimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 706307
7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 1084935
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-7-(naphthalen-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione
CID 158884106
8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(2-phenoxyethyl)purine-2,6-dione
CID 10232398
7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
CID 983156
8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(3-phenylpropyl)purine-2,6-dione
CID 139979565
7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 91901319
7-benzyl-1,3-dimethyl-8-(3-propan-2-ylpiperazin-1-yl)purine-2,6-dione
CID 10157597
7-benzyl-1,3-dimethyl-8-[(3S)-3-propan-2-ylpiperazin-1-yl]purine-2,6-dione
CID 58890749

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione?
The IUPAC name of 7-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione (CID 10273630) is 7-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione.
What is the SMILES notation for 7-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione?
The canonical SMILES for 7-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione is Cn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccccc2OC(F)F)n(C)c1=O.
What is the InChIKey of 7-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione?
The InChIKey is FGLVRZOGQIYUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N6O3/c1-24-15-14(16(28)25(2)19(24)29)27(18(23-15)26-9-7-22-8-10-26)11-12-5-3-4-6-13(12)30-17(20)21/h3-6,17,22H,7-11H2,1-2H3.
What are the key properties of 7-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione?
7-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione has a molecular weight of 420.42 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione is sourced from PubChem (CID 10273630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).