2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide

C23H19F2N5O5 — CID 3655149

IUPAC2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
SMILESCCn1cnc2c1c(=O)n(CC(=O)Nc1ccc3c(c1)OC(F)(F)O3)c(=O)n2Cc1ccccc1
InChIInChI=1S/C23H19F2N5O5/c1-2-28-13-26-20-19(28)21(32)30(22(33)29(20)11-14-6-4-3-5-7-14)12-18(31)27-15-8-9-16-17(10-15)35-23(24,25)34-16/h3-10,13H,2,11-12H2,1H3,(H,27,31)
InChIKeyJNZXGZOKIBQLNK-UHFFFAOYSA-N
MW483.43 g/mol
LogP2.39
Rot. Bonds6

About 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide

2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide (PubChem CID 3655149) has the molecular formula C23H19F2N5O5 and a molecular weight of 483.43 g/mol. Its IUPAC name is 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound Name2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
PubChem CID3655149
Molecular FormulaC23H19F2N5O5
Molecular Weight483.43 g/mol
Exact Mass483.14
IUPAC Name2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
SMILESCCn1cnc2c1c(=O)n(CC(=O)Nc1ccc3c(c1)OC(F)(F)O3)c(=O)n2Cc1ccccc1
InChIInChI=1S/C23H19F2N5O5/c1-2-28-13-26-20-19(28)21(32)30(22(33)29(20)11-14-6-4-3-5-7-14)12-18(31)27-15-8-9-16-17(10-15)35-23(24,25)34-16/h3-10,13H,2,11-12H2,1H3,(H,27,31)
InChIKeyJNZXGZOKIBQLNK-UHFFFAOYSA-N
XLogP2.39
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.43
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide (CID 3655149) is 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide is CCn1cnc2c1c(=O)n(CC(=O)Nc1ccc3c(c1)OC(F)(F)O3)c(=O)n2Cc1ccccc1.
What is the InChIKey of 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide?
The InChIKey is JNZXGZOKIBQLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O5/c1-2-28-13-26-20-19(28)21(32)30(22(33)29(20)11-14-6-4-3-5-7-14)12-18(31)27-15-8-9-16-17(10-15)35-23(24,25)34-16/h3-10,13H,2,11-12H2,1H3,(H,27,31).
What are the key properties of 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide?
2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide has a molecular weight of 483.43 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 3655149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).