8-[(2-aminocyclohexyl)amino]-7-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethylpurine-2,6-dione

C21H26F2N6O3 — CID 59106873

IUPAC8-[(2-aminocyclohexyl)amino]-7-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NC3CCCCC3N)n2Cc2ccccc2OC(F)F)n(C)c1=O
InChIInChI=1S/C21H26F2N6O3/c1-27-17-16(18(30)28(2)21(27)31)29(11-12-7-3-6-10-15(12)32-19(22)23)20(26-17)25-14-9-5-4-8-13(14)24/h3,6-7,10,13-14,19H,4-5,8-9,11,24H2,1-2H3,(H,25,26)
InChIKeyHGXRJJJCMCNSAZ-UHFFFAOYSA-N
MW448.47 g/mol
LogP1.77
Rot. Bonds6

About 8-[(2-aminocyclohexyl)amino]-7-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethylpurine-2,6-dione

8-[(2-aminocyclohexyl)amino]-7-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 59106873) has the molecular formula C21H26F2N6O3 and a molecular weight of 448.47 g/mol. Its IUPAC name is 8-[(2-aminocyclohexyl)amino]-7-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(2-aminocyclohexyl)amino]-7-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID59106873
Molecular FormulaC21H26F2N6O3
Molecular Weight448.47 g/mol
Exact Mass448.20
IUPAC Name8-[(2-aminocyclohexyl)amino]-7-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NC3CCCCC3N)n2Cc2ccccc2OC(F)F)n(C)c1=O
InChIInChI=1S/C21H26F2N6O3/c1-27-17-16(18(30)28(2)21(27)31)29(11-12-7-3-6-10-15(12)32-19(22)23)20(26-17)25-14-9-5-4-8-13(14)24/h3,6-7,10,13-14,19H,4-5,8-9,11,24H2,1-2H3,(H,25,26)
InChIKeyHGXRJJJCMCNSAZ-UHFFFAOYSA-N
XLogP1.77
TPSA109.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-[(2-aminocyclohexyl)amino]-7-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

8-[(2-aminocyclohexyl)amino]-7-[[2-(difluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione
CID 59106900
2-[[8-[[(1R,2S)-2-aminocycloheptyl]amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 70030791
8-[[(1S,2R)-2-aminocyclohexyl]amino]-1-[(2-aminophenyl)methyl]-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione
CID 67562630
2-[[8-[(2-aminocyclohexyl)amino]-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile
CID 59106883
7-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 10273630
7-[(2-bromophenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione
CID 1277648
8-[[(1R,2S)-2-aminocyclohexyl]amino]-7-benzyl-3-methyl-1-phenacylpurine-2,6-dione
CID 69302777
8-(cyclohexylamino)-1,3-dimethyl-7-[(2-phenylphenyl)methyl]purine-2,6-dione
CID 23527110
8-(cyclohexylamino)-1,3-dimethyl-7-[(2-nitrophenyl)methyl]purine-2,6-dione
CID 23527109
8-(cyclohexylamino)-1,3-dimethyl-7-(pyridin-2-ylmethyl)purine-2,6-dione
CID 23527111
8-(cyclohexylamino)-7-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 23527127
1,3-dimethyl-8-(methylamino)-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 937090

Frequently Asked Questions

What is the IUPAC name of 8-[(2-aminocyclohexyl)amino]-7-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[(2-aminocyclohexyl)amino]-7-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethylpurine-2,6-dione (CID 59106873) is 8-[(2-aminocyclohexyl)amino]-7-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(2-aminocyclohexyl)amino]-7-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[(2-aminocyclohexyl)amino]-7-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(NC3CCCCC3N)n2Cc2ccccc2OC(F)F)n(C)c1=O.
What is the InChIKey of 8-[(2-aminocyclohexyl)amino]-7-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is HGXRJJJCMCNSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N6O3/c1-27-17-16(18(30)28(2)21(27)31)29(11-12-7-3-6-10-15(12)32-19(22)23)20(26-17)25-14-9-5-4-8-13(14)24/h3,6-7,10,13-14,19H,4-5,8-9,11,24H2,1-2H3,(H,25,26).
What are the key properties of 8-[(2-aminocyclohexyl)amino]-7-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethylpurine-2,6-dione?
8-[(2-aminocyclohexyl)amino]-7-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 448.47 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-aminocyclohexyl)amino]-7-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 59106873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).