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

C24H26N8O3 — CID 54766425

IUPAC3-[7-(2-morpholin-4-ylethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile
SMILESN#Cc1ccc2ncc(-c3ncc4c(n3)n(C3CCOCC3)c(=O)n4CCN3CCOCC3)n2c1
InChIInChI=1S/C24H26N8O3/c25-13-17-1-2-21-26-14-19(31(21)16-17)22-27-15-20-23(28-22)32(18-3-9-34-10-4-18)24(33)30(20)6-5-29-7-11-35-12-8-29/h1-2,14-16,18H,3-12H2
InChIKeyPOZXDMWQDNVQFU-UHFFFAOYSA-N
MW474.53 g/mol
LogP1.46
Rot. Bonds5

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

3-[7-(2-morpholin-4-ylethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile (PubChem CID 54766425) has the molecular formula C24H26N8O3 and a molecular weight of 474.53 g/mol. Its IUPAC name is 3-[7-(2-morpholin-4-ylethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile.

Molecular Properties

Compound Name3-[7-(2-morpholin-4-ylethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile
PubChem CID54766425
Molecular FormulaC24H26N8O3
Molecular Weight474.53 g/mol
Exact Mass474.21
IUPAC Name3-[7-(2-morpholin-4-ylethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile
SMILESN#Cc1ccc2ncc(-c3ncc4c(n3)n(C3CCOCC3)c(=O)n4CCN3CCOCC3)n2c1
InChIInChI=1S/C24H26N8O3/c25-13-17-1-2-21-26-14-19(31(21)16-17)22-27-15-20-23(28-22)32(18-3-9-34-10-4-18)24(33)30(20)6-5-29-7-11-35-12-8-29/h1-2,14-16,18H,3-12H2
InChIKeyPOZXDMWQDNVQFU-UHFFFAOYSA-N
XLogP1.46
TPSA115.50 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.53
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(2-morpholin-4-ylethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile?
The IUPAC name of 3-[7-(2-morpholin-4-ylethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile (CID 54766425) is 3-[7-(2-morpholin-4-ylethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile.
What is the SMILES notation for 3-[7-(2-morpholin-4-ylethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile?
The canonical SMILES for 3-[7-(2-morpholin-4-ylethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile is N#Cc1ccc2ncc(-c3ncc4c(n3)n(C3CCOCC3)c(=O)n4CCN3CCOCC3)n2c1.
What is the InChIKey of 3-[7-(2-morpholin-4-ylethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile?
The InChIKey is POZXDMWQDNVQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O3/c25-13-17-1-2-21-26-14-19(31(21)16-17)22-27-15-20-23(28-22)32(18-3-9-34-10-4-18)24(33)30(20)6-5-29-7-11-35-12-8-29/h1-2,14-16,18H,3-12H2.
What are the key properties of 3-[7-(2-morpholin-4-ylethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile?
3-[7-(2-morpholin-4-ylethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile has a molecular weight of 474.53 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(2-morpholin-4-ylethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile is sourced from PubChem (CID 54766425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).