9-(4-ethylcyclohexyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]purin-8-one

C22H27N5O3 — CID 176919124

IUPAC9-(4-ethylcyclohexyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]purin-8-one
SMILESCCC1CCC(n2c(=O)n(C)c3cnc(Nc4cc5c(cc4C)OCO5)nc32)CC1
InChIInChI=1S/C22H27N5O3/c1-4-14-5-7-15(8-6-14)27-20-17(26(3)22(27)28)11-23-21(25-20)24-16-10-19-18(9-13(16)2)29-12-30-19/h9-11,14-15H,4-8,12H2,1-3H3,(H,23,24,25)
InChIKeyIMFQYGNELDNLFW-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.05
Rot. Bonds4

About 9-(4-ethylcyclohexyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]purin-8-one

9-(4-ethylcyclohexyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]purin-8-one (PubChem CID 176919124) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 9-(4-ethylcyclohexyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]purin-8-one.

Molecular Properties

Compound Name9-(4-ethylcyclohexyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]purin-8-one
PubChem CID176919124
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name9-(4-ethylcyclohexyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]purin-8-one
SMILESCCC1CCC(n2c(=O)n(C)c3cnc(Nc4cc5c(cc4C)OCO5)nc32)CC1
InChIInChI=1S/C22H27N5O3/c1-4-14-5-7-15(8-6-14)27-20-17(26(3)22(27)28)11-23-21(25-20)24-16-10-19-18(9-13(16)2)29-12-30-19/h9-11,14-15H,4-8,12H2,1-3H3,(H,23,24,25)
InChIKeyIMFQYGNELDNLFW-UHFFFAOYSA-N
XLogP4.05
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 9-(4-ethylcyclohexyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]purin-8-one with MolForge

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Related Compounds

8-(4,4-difluorocyclohexyl)-5-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]pteridine-6,7-dione
CID 164903227
2-methylidene-4-[7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]-8-oxopurin-9-yl]butanenitrile
CID 176919084
2-(4,5-difluoro-2-methylanilino)-7-methyl-9-(thiolan-3-yl)purin-8-one;propane
CID 176918891
3,5-dimethyl-6-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]-1,3-benzoxazol-2-one;propane
CID 176918889
2-[(6-deuteriooxy-4-methyl-3-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 168776530
2-hydroxy-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide
CID 156889796
9-(1,1-dimethylthiepan-4-yl)-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one
CID 176919004
7-methyl-2-[[4-methyl-6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]-9-(oxan-4-yl)purin-8-one
CID 164903320
2,6-dimethyl-5-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]-1,2-benzoxazol-3-one;propane
CID 176918981
7-methyl-2-[(7-methylquinolin-6-yl)amino]-9-piperidin-4-ylpurin-8-one
CID 146275593
9-(4-hydroxy-4-methylcyclohexyl)-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one
CID 159157917
ethane;methyl 2-fluoro-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzoate
CID 178120200

Frequently Asked Questions

What is the IUPAC name of 9-(4-ethylcyclohexyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]purin-8-one?
The IUPAC name of 9-(4-ethylcyclohexyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]purin-8-one (CID 176919124) is 9-(4-ethylcyclohexyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]purin-8-one.
What is the SMILES notation for 9-(4-ethylcyclohexyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]purin-8-one?
The canonical SMILES for 9-(4-ethylcyclohexyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]purin-8-one is CCC1CCC(n2c(=O)n(C)c3cnc(Nc4cc5c(cc4C)OCO5)nc32)CC1.
What is the InChIKey of 9-(4-ethylcyclohexyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]purin-8-one?
The InChIKey is IMFQYGNELDNLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-4-14-5-7-15(8-6-14)27-20-17(26(3)22(27)28)11-23-21(25-20)24-16-10-19-18(9-13(16)2)29-12-30-19/h9-11,14-15H,4-8,12H2,1-3H3,(H,23,24,25).
What are the key properties of 9-(4-ethylcyclohexyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]purin-8-one?
9-(4-ethylcyclohexyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]purin-8-one has a molecular weight of 409.49 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-ethylcyclohexyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]purin-8-one is sourced from PubChem (CID 176919124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).