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

C21H21N7O3 — CID 54766578

IUPAC3-[7-(2-methoxyethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile
SMILESCOCCn1c(=O)n(C2CCOCC2)c2nc(-c3cnc4ccc(C#N)cn34)ncc21
InChIInChI=1S/C21H21N7O3/c1-30-9-6-26-17-12-24-19(16-11-23-18-3-2-14(10-22)13-27(16)18)25-20(17)28(21(26)29)15-4-7-31-8-5-15/h2-3,11-13,15H,4-9H2,1H3
InChIKeyMYKYDAQNRIXEBK-UHFFFAOYSA-N
MW419.45 g/mol
LogP1.78
Rot. Bonds5

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

3-[7-(2-methoxyethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile (PubChem CID 54766578) has the molecular formula C21H21N7O3 and a molecular weight of 419.45 g/mol. Its IUPAC name is 3-[7-(2-methoxyethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile.

Molecular Properties

Compound Name3-[7-(2-methoxyethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile
PubChem CID54766578
Molecular FormulaC21H21N7O3
Molecular Weight419.45 g/mol
Exact Mass419.17
IUPAC Name3-[7-(2-methoxyethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile
SMILESCOCCn1c(=O)n(C2CCOCC2)c2nc(-c3cnc4ccc(C#N)cn34)ncc21
InChIInChI=1S/C21H21N7O3/c1-30-9-6-26-17-12-24-19(16-11-23-18-3-2-14(10-22)13-27(16)18)25-20(17)28(21(26)29)15-4-7-31-8-5-15/h2-3,11-13,15H,4-9H2,1H3
InChIKeyMYKYDAQNRIXEBK-UHFFFAOYSA-N
XLogP1.78
TPSA112.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(2-methoxyethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile?
The IUPAC name of 3-[7-(2-methoxyethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile (CID 54766578) is 3-[7-(2-methoxyethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile.
What is the SMILES notation for 3-[7-(2-methoxyethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile?
The canonical SMILES for 3-[7-(2-methoxyethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile is COCCn1c(=O)n(C2CCOCC2)c2nc(-c3cnc4ccc(C#N)cn34)ncc21.
What is the InChIKey of 3-[7-(2-methoxyethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile?
The InChIKey is MYKYDAQNRIXEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O3/c1-30-9-6-26-17-12-24-19(16-11-23-18-3-2-14(10-22)13-27(16)18)25-20(17)28(21(26)29)15-4-7-31-8-5-15/h2-3,11-13,15H,4-9H2,1H3.
What are the key properties of 3-[7-(2-methoxyethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile?
3-[7-(2-methoxyethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile has a molecular weight of 419.45 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(2-methoxyethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile is sourced from PubChem (CID 54766578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).