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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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).