3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-8,9-dihydropurine-2,6-dione

C24H26N6O3 — CID 155071258

IUPAC3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-8,9-dihydropurine-2,6-dione
SMILESCCn1c2c(c(=O)[nH]c1=O)N(Cc1ccc(CCO)cc1)C(Cc1cn3ccccc3n1)N2
InChIInChI=1S/C24H26N6O3/c1-2-29-22-21(23(32)27-24(29)33)30(14-17-8-6-16(7-9-17)10-12-31)20(26-22)13-18-15-28-11-4-3-5-19(28)25-18/h3-9,11,15,20,26,31H,2,10,12-14H2,1H3,(H,27,32,33)
InChIKeyGWSGFSZUZJLNNH-UHFFFAOYSA-N
MW446.51 g/mol
LogP1.74
Rot. Bonds7

About 3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-8,9-dihydropurine-2,6-dione

3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-8,9-dihydropurine-2,6-dione (PubChem CID 155071258) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-8,9-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-8,9-dihydropurine-2,6-dione
PubChem CID155071258
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-8,9-dihydropurine-2,6-dione
SMILESCCn1c2c(c(=O)[nH]c1=O)N(Cc1ccc(CCO)cc1)C(Cc1cn3ccccc3n1)N2
InChIInChI=1S/C24H26N6O3/c1-2-29-22-21(23(32)27-24(29)33)30(14-17-8-6-16(7-9-17)10-12-31)20(26-22)13-18-15-28-11-4-3-5-19(28)25-18/h3-9,11,15,20,26,31H,2,10,12-14H2,1H3,(H,27,32,33)
InChIKeyGWSGFSZUZJLNNH-UHFFFAOYSA-N
XLogP1.74
TPSA107.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-8,9-dihydropurine-2,6-dione?
The IUPAC name of 3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-8,9-dihydropurine-2,6-dione (CID 155071258) is 3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-8,9-dihydropurine-2,6-dione.
What is the SMILES notation for 3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-8,9-dihydropurine-2,6-dione?
The canonical SMILES for 3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-8,9-dihydropurine-2,6-dione is CCn1c2c(c(=O)[nH]c1=O)N(Cc1ccc(CCO)cc1)C(Cc1cn3ccccc3n1)N2.
What is the InChIKey of 3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-8,9-dihydropurine-2,6-dione?
The InChIKey is GWSGFSZUZJLNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-2-29-22-21(23(32)27-24(29)33)30(14-17-8-6-16(7-9-17)10-12-31)20(26-22)13-18-15-28-11-4-3-5-19(28)25-18/h3-9,11,15,20,26,31H,2,10,12-14H2,1H3,(H,27,32,33).
What are the key properties of 3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-8,9-dihydropurine-2,6-dione?
3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-8,9-dihydropurine-2,6-dione has a molecular weight of 446.51 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-[[4-(2-hydroxyethyl)phenyl]methyl]-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-8,9-dihydropurine-2,6-dione is sourced from PubChem (CID 155071258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).