8-[cyclohexyl(methyl)amino]-1,3-dimethyl-7-phenacylpurine-2,6-dione

C22H27N5O3 — CID 665529

IUPAC8-[cyclohexyl(methyl)amino]-1,3-dimethyl-7-phenacylpurine-2,6-dione
SMILESCN(c1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)c1ccccc1)C1CCCCC1
InChIInChI=1S/C22H27N5O3/c1-24(16-12-8-5-9-13-16)21-23-19-18(20(29)26(3)22(30)25(19)2)27(21)14-17(28)15-10-6-4-7-11-15/h4,6-7,10-11,16H,5,8-9,12-14H2,1-3H3
InChIKeyQWLQYXBHOYOBQL-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.09
Rot. Bonds5

About 8-[cyclohexyl(methyl)amino]-1,3-dimethyl-7-phenacylpurine-2,6-dione

8-[cyclohexyl(methyl)amino]-1,3-dimethyl-7-phenacylpurine-2,6-dione (PubChem CID 665529) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 8-[cyclohexyl(methyl)amino]-1,3-dimethyl-7-phenacylpurine-2,6-dione.

Molecular Properties

Compound Name8-[cyclohexyl(methyl)amino]-1,3-dimethyl-7-phenacylpurine-2,6-dione
PubChem CID665529
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name8-[cyclohexyl(methyl)amino]-1,3-dimethyl-7-phenacylpurine-2,6-dione
SMILESCN(c1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)c1ccccc1)C1CCCCC1
InChIInChI=1S/C22H27N5O3/c1-24(16-12-8-5-9-13-16)21-23-19-18(20(29)26(3)22(30)25(19)2)27(21)14-17(28)15-10-6-4-7-11-15/h4,6-7,10-11,16H,5,8-9,12-14H2,1-3H3
InChIKeyQWLQYXBHOYOBQL-UHFFFAOYSA-N
XLogP2.09
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[cyclohexyl(methyl)amino]-1,3-dimethyl-7-phenacylpurine-2,6-dione?
The IUPAC name of 8-[cyclohexyl(methyl)amino]-1,3-dimethyl-7-phenacylpurine-2,6-dione (CID 665529) is 8-[cyclohexyl(methyl)amino]-1,3-dimethyl-7-phenacylpurine-2,6-dione.
What is the SMILES notation for 8-[cyclohexyl(methyl)amino]-1,3-dimethyl-7-phenacylpurine-2,6-dione?
The canonical SMILES for 8-[cyclohexyl(methyl)amino]-1,3-dimethyl-7-phenacylpurine-2,6-dione is CN(c1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)c1ccccc1)C1CCCCC1.
What is the InChIKey of 8-[cyclohexyl(methyl)amino]-1,3-dimethyl-7-phenacylpurine-2,6-dione?
The InChIKey is QWLQYXBHOYOBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-24(16-12-8-5-9-13-16)21-23-19-18(20(29)26(3)22(30)25(19)2)27(21)14-17(28)15-10-6-4-7-11-15/h4,6-7,10-11,16H,5,8-9,12-14H2,1-3H3.
What are the key properties of 8-[cyclohexyl(methyl)amino]-1,3-dimethyl-7-phenacylpurine-2,6-dione?
8-[cyclohexyl(methyl)amino]-1,3-dimethyl-7-phenacylpurine-2,6-dione has a molecular weight of 409.49 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[cyclohexyl(methyl)amino]-1,3-dimethyl-7-phenacylpurine-2,6-dione is sourced from PubChem (CID 665529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).