3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[(4-pyrimidin-2-ylphenyl)methyl]purine-2,6-dione

C26H22N8O2 — CID 134205595

IUPAC3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[(4-pyrimidin-2-ylphenyl)methyl]purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(-c2ncccn2)cc1
InChIInChI=1S/C26H22N8O2/c1-2-33-24-22(25(35)31-26(33)36)34(15-17-7-9-18(10-8-17)23-27-11-5-12-28-23)21(30-24)14-19-16-32-13-4-3-6-20(32)29-19/h3-13,16H,2,14-15H2,1H3,(H,31,35,36)
InChIKeyFTJJBFCHNOJGSV-UHFFFAOYSA-N
MW478.52 g/mol
LogP2.65
Rot. Bonds6

About 3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[(4-pyrimidin-2-ylphenyl)methyl]purine-2,6-dione

3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[(4-pyrimidin-2-ylphenyl)methyl]purine-2,6-dione (PubChem CID 134205595) has the molecular formula C26H22N8O2 and a molecular weight of 478.52 g/mol. Its IUPAC name is 3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[(4-pyrimidin-2-ylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[(4-pyrimidin-2-ylphenyl)methyl]purine-2,6-dione
PubChem CID134205595
Molecular FormulaC26H22N8O2
Molecular Weight478.52 g/mol
Exact Mass478.19
IUPAC Name3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[(4-pyrimidin-2-ylphenyl)methyl]purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(-c2ncccn2)cc1
InChIInChI=1S/C26H22N8O2/c1-2-33-24-22(25(35)31-26(33)36)34(15-17-7-9-18(10-8-17)23-27-11-5-12-28-23)21(30-24)14-19-16-32-13-4-3-6-20(32)29-19/h3-13,16H,2,14-15H2,1H3,(H,31,35,36)
InChIKeyFTJJBFCHNOJGSV-UHFFFAOYSA-N
XLogP2.65
TPSA115.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[(4-pyrimidin-2-ylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[(4-pyrimidin-2-ylphenyl)methyl]purine-2,6-dione (CID 134205595) is 3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[(4-pyrimidin-2-ylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[(4-pyrimidin-2-ylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[(4-pyrimidin-2-ylphenyl)methyl]purine-2,6-dione is CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(-c2ncccn2)cc1.
What is the InChIKey of 3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[(4-pyrimidin-2-ylphenyl)methyl]purine-2,6-dione?
The InChIKey is FTJJBFCHNOJGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N8O2/c1-2-33-24-22(25(35)31-26(33)36)34(15-17-7-9-18(10-8-17)23-27-11-5-12-28-23)21(30-24)14-19-16-32-13-4-3-6-20(32)29-19/h3-13,16H,2,14-15H2,1H3,(H,31,35,36).
What are the key properties of 3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[(4-pyrimidin-2-ylphenyl)methyl]purine-2,6-dione?
3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[(4-pyrimidin-2-ylphenyl)methyl]purine-2,6-dione has a molecular weight of 478.52 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-[(4-pyrimidin-2-ylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 134205595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).