2-ethoxy-4-[[7-ethyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-5-methylbenzamide

C22H28N6O4 — CID 177344211

IUPAC2-ethoxy-4-[[7-ethyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-5-methylbenzamide
SMILESCCOc1cc(Nc2ncc3c(n2)n(C2CCOCC2)c(=O)n3CC)c(C)cc1C(N)=O
InChIInChI=1S/C22H28N6O4/c1-4-27-17-12-24-21(26-20(17)28(22(27)30)14-6-8-31-9-7-14)25-16-11-18(32-5-2)15(19(23)29)10-13(16)3/h10-12,14H,4-9H2,1-3H3,(H2,23,29)(H,24,25,26)
InChIKeyMDFANSIHBCIOKD-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.51
Rot. Bonds7

About 2-ethoxy-4-[[7-ethyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-5-methylbenzamide

2-ethoxy-4-[[7-ethyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-5-methylbenzamide (PubChem CID 177344211) has the molecular formula C22H28N6O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-ethoxy-4-[[7-ethyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-5-methylbenzamide.

Molecular Properties

Compound Name2-ethoxy-4-[[7-ethyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-5-methylbenzamide
PubChem CID177344211
Molecular FormulaC22H28N6O4
Molecular Weight440.50 g/mol
Exact Mass440.22
IUPAC Name2-ethoxy-4-[[7-ethyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-5-methylbenzamide
SMILESCCOc1cc(Nc2ncc3c(n2)n(C2CCOCC2)c(=O)n3CC)c(C)cc1C(N)=O
InChIInChI=1S/C22H28N6O4/c1-4-27-17-12-24-21(26-20(17)28(22(27)30)14-6-8-31-9-7-14)25-16-11-18(32-5-2)15(19(23)29)10-13(16)3/h10-12,14H,4-9H2,1-3H3,(H2,23,29)(H,24,25,26)
InChIKeyMDFANSIHBCIOKD-UHFFFAOYSA-N
XLogP2.51
TPSA126.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[7-ethyl-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-2-fluoro-5-methylbenzamide
CID 166802275
2-hydroxy-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide
CID 156889796
2-fluoro-5-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-propan-2-ylpurin-2-yl]amino]benzamide
CID 156889700
4-[[7-ethyl-8-(oxan-4-yl)-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]amino]-2-fluoro-5-methylbenzamide
CID 177344173
ethane;methyl 2-fluoro-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzoate
CID 178120200
5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]thiophene-2-carboxamide
CID 156889706
4-[[9-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide
CID 156889771
3-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-(2,2,2-trifluoroethyl)purin-2-yl]amino]benzonitrile
CID 171617902
2-[(6-deuteriooxy-4-methyl-3-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 168776530
2-fluoro-5-methyl-4-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]benzamide;propane
CID 176918940
7-methyl-2-[[4-methyl-6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]-9-(oxan-4-yl)purin-8-one
CID 164903320
N'-[4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-pyridinyl]methanimidamide;molecular hydrogen
CID 177365111

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[[7-ethyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-5-methylbenzamide?
The IUPAC name of 2-ethoxy-4-[[7-ethyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-5-methylbenzamide (CID 177344211) is 2-ethoxy-4-[[7-ethyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-5-methylbenzamide.
What is the SMILES notation for 2-ethoxy-4-[[7-ethyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-5-methylbenzamide?
The canonical SMILES for 2-ethoxy-4-[[7-ethyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-5-methylbenzamide is CCOc1cc(Nc2ncc3c(n2)n(C2CCOCC2)c(=O)n3CC)c(C)cc1C(N)=O.
What is the InChIKey of 2-ethoxy-4-[[7-ethyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-5-methylbenzamide?
The InChIKey is MDFANSIHBCIOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4/c1-4-27-17-12-24-21(26-20(17)28(22(27)30)14-6-8-31-9-7-14)25-16-11-18(32-5-2)15(19(23)29)10-13(16)3/h10-12,14H,4-9H2,1-3H3,(H2,23,29)(H,24,25,26).
What are the key properties of 2-ethoxy-4-[[7-ethyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-5-methylbenzamide?
2-ethoxy-4-[[7-ethyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-5-methylbenzamide has a molecular weight of 440.50 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[[7-ethyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-5-methylbenzamide is sourced from PubChem (CID 177344211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).