3-[7-(2-hydroxyethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile

C20H19N7O3 — CID 54766427

IUPAC3-[7-(2-hydroxyethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile
SMILESN#Cc1ccc2ncc(-c3ncc4c(n3)n(C3CCOCC3)c(=O)n4CCO)n2c1
InChIInChI=1S/C20H19N7O3/c21-9-13-1-2-17-22-10-15(26(17)12-13)18-23-11-16-19(24-18)27(14-3-7-30-8-4-14)20(29)25(16)5-6-28/h1-2,10-12,14,28H,3-8H2
InChIKeyRJIVCYWQVNETLQ-UHFFFAOYSA-N
MW405.42 g/mol
LogP1.12
Rot. Bonds4

About 3-[7-(2-hydroxyethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile

3-[7-(2-hydroxyethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile (PubChem CID 54766427) has the molecular formula C20H19N7O3 and a molecular weight of 405.42 g/mol. Its IUPAC name is 3-[7-(2-hydroxyethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile.

Molecular Properties

Compound Name3-[7-(2-hydroxyethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile
PubChem CID54766427
Molecular FormulaC20H19N7O3
Molecular Weight405.42 g/mol
Exact Mass405.15
IUPAC Name3-[7-(2-hydroxyethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile
SMILESN#Cc1ccc2ncc(-c3ncc4c(n3)n(C3CCOCC3)c(=O)n4CCO)n2c1
InChIInChI=1S/C20H19N7O3/c21-9-13-1-2-17-22-10-15(26(17)12-13)18-23-11-16-19(24-18)27(14-3-7-30-8-4-14)20(29)25(16)5-6-28/h1-2,10-12,14,28H,3-8H2
InChIKeyRJIVCYWQVNETLQ-UHFFFAOYSA-N
XLogP1.12
TPSA123.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(2-hydroxyethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile?
The IUPAC name of 3-[7-(2-hydroxyethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile (CID 54766427) is 3-[7-(2-hydroxyethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile.
What is the SMILES notation for 3-[7-(2-hydroxyethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile?
The canonical SMILES for 3-[7-(2-hydroxyethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile is N#Cc1ccc2ncc(-c3ncc4c(n3)n(C3CCOCC3)c(=O)n4CCO)n2c1.
What is the InChIKey of 3-[7-(2-hydroxyethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile?
The InChIKey is RJIVCYWQVNETLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O3/c21-9-13-1-2-17-22-10-15(26(17)12-13)18-23-11-16-19(24-18)27(14-3-7-30-8-4-14)20(29)25(16)5-6-28/h1-2,10-12,14,28H,3-8H2.
What are the key properties of 3-[7-(2-hydroxyethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile?
3-[7-(2-hydroxyethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile has a molecular weight of 405.42 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(2-hydroxyethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile is sourced from PubChem (CID 54766427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).