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

C19H17N7O2 — CID 54766423

IUPAC3-[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile
SMILESCn1c(=O)n(C2CCOCC2)c2nc(-c3cnc4ccc(C#N)cn34)ncc21
InChIInChI=1S/C19H17N7O2/c1-24-15-10-22-17(14-9-21-16-3-2-12(8-20)11-25(14)16)23-18(15)26(19(24)27)13-4-6-28-7-5-13/h2-3,9-11,13H,4-7H2,1H3
InChIKeyNGIAQVIDFYSWAE-UHFFFAOYSA-N
MW375.39 g/mol
LogP1.67
Rot. Bonds2

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

3-[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile (PubChem CID 54766423) has the molecular formula C19H17N7O2 and a molecular weight of 375.39 g/mol. Its IUPAC name is 3-[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile.

Molecular Properties

Compound Name3-[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile
PubChem CID54766423
Molecular FormulaC19H17N7O2
Molecular Weight375.39 g/mol
Exact Mass375.14
IUPAC Name3-[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile
SMILESCn1c(=O)n(C2CCOCC2)c2nc(-c3cnc4ccc(C#N)cn34)ncc21
InChIInChI=1S/C19H17N7O2/c1-24-15-10-22-17(14-9-21-16-3-2-12(8-20)11-25(14)16)23-18(15)26(19(24)27)13-4-6-28-7-5-13/h2-3,9-11,13H,4-7H2,1H3
InChIKeyNGIAQVIDFYSWAE-UHFFFAOYSA-N
XLogP1.67
TPSA103.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile?
The IUPAC name of 3-[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile (CID 54766423) is 3-[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile.
What is the SMILES notation for 3-[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile?
The canonical SMILES for 3-[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile is Cn1c(=O)n(C2CCOCC2)c2nc(-c3cnc4ccc(C#N)cn34)ncc21.
What is the InChIKey of 3-[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile?
The InChIKey is NGIAQVIDFYSWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O2/c1-24-15-10-22-17(14-9-21-16-3-2-12(8-20)11-25(14)16)23-18(15)26(19(24)27)13-4-6-28-7-5-13/h2-3,9-11,13H,4-7H2,1H3.
What are the key properties of 3-[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile?
3-[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile has a molecular weight of 375.39 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile is sourced from PubChem (CID 54766423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).