7-benzyl-3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione

C22H20N6O2 — CID 134220539

IUPAC7-benzyl-3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccccc1
InChIInChI=1S/C22H20N6O2/c1-2-27-20-19(21(29)25-22(27)30)28(13-15-8-4-3-5-9-15)18(24-20)12-16-14-26-11-7-6-10-17(26)23-16/h3-11,14H,2,12-13H2,1H3,(H,25,29,30)
InChIKeyKTMJKDQZZJLZQQ-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.19
Rot. Bonds5

About 7-benzyl-3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione

7-benzyl-3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione (PubChem CID 134220539) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 7-benzyl-3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione
PubChem CID134220539
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name7-benzyl-3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccccc1
InChIInChI=1S/C22H20N6O2/c1-2-27-20-19(21(29)25-22(27)30)28(13-15-8-4-3-5-9-15)18(24-20)12-16-14-26-11-7-6-10-17(26)23-16/h3-11,14H,2,12-13H2,1H3,(H,25,29,30)
InChIKeyKTMJKDQZZJLZQQ-UHFFFAOYSA-N
XLogP2.19
TPSA89.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione?
The IUPAC name of 7-benzyl-3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione (CID 134220539) is 7-benzyl-3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 7-benzyl-3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione?
The canonical SMILES for 7-benzyl-3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione is CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccccc1.
What is the InChIKey of 7-benzyl-3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione?
The InChIKey is KTMJKDQZZJLZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-2-27-20-19(21(29)25-22(27)30)28(13-15-8-4-3-5-9-15)18(24-20)12-16-14-26-11-7-6-10-17(26)23-16/h3-11,14H,2,12-13H2,1H3,(H,25,29,30).
What are the key properties of 7-benzyl-3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione?
7-benzyl-3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione has a molecular weight of 400.44 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 134220539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).