5-[8-(6-morpholin-4-yl-3-pyridinyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile

C26H25N7O3 — CID 118537646

IUPAC5-[8-(6-morpholin-4-yl-3-pyridinyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ncnc3nc(-c4ccc(N5CCOCC5)nc4)[nH]c23)ccc1OC1CCOCC1
InChIInChI=1S/C26H25N7O3/c27-14-19-13-17(1-3-21(19)36-20-5-9-34-10-6-20)23-24-26(30-16-29-23)32-25(31-24)18-2-4-22(28-15-18)33-7-11-35-12-8-33/h1-4,13,15-16,20H,5-12H2,(H,29,30,31,32)
InChIKeyWVQCAVLGAOTNQE-UHFFFAOYSA-N
MW483.53 g/mol
LogP3.35
Rot. Bonds5

About 5-[8-(6-morpholin-4-yl-3-pyridinyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile

5-[8-(6-morpholin-4-yl-3-pyridinyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537646) has the molecular formula C26H25N7O3 and a molecular weight of 483.53 g/mol. Its IUPAC name is 5-[8-(6-morpholin-4-yl-3-pyridinyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[8-(6-morpholin-4-yl-3-pyridinyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537646
Molecular FormulaC26H25N7O3
Molecular Weight483.53 g/mol
Exact Mass483.20
IUPAC Name5-[8-(6-morpholin-4-yl-3-pyridinyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ncnc3nc(-c4ccc(N5CCOCC5)nc4)[nH]c23)ccc1OC1CCOCC1
InChIInChI=1S/C26H25N7O3/c27-14-19-13-17(1-3-21(19)36-20-5-9-34-10-6-20)23-24-26(30-16-29-23)32-25(31-24)18-2-4-22(28-15-18)33-7-11-35-12-8-33/h1-4,13,15-16,20H,5-12H2,(H,29,30,31,32)
InChIKeyWVQCAVLGAOTNQE-UHFFFAOYSA-N
XLogP3.35
TPSA122.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[8-(6-morpholin-4-yl-3-pyridinyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[8-(6-morpholin-4-yl-3-pyridinyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537646) is 5-[8-(6-morpholin-4-yl-3-pyridinyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[8-(6-morpholin-4-yl-3-pyridinyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[8-(6-morpholin-4-yl-3-pyridinyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ncnc3nc(-c4ccc(N5CCOCC5)nc4)[nH]c23)ccc1OC1CCOCC1.
What is the InChIKey of 5-[8-(6-morpholin-4-yl-3-pyridinyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is WVQCAVLGAOTNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O3/c27-14-19-13-17(1-3-21(19)36-20-5-9-34-10-6-20)23-24-26(30-16-29-23)32-25(31-24)18-2-4-22(28-15-18)33-7-11-35-12-8-33/h1-4,13,15-16,20H,5-12H2,(H,29,30,31,32).
What are the key properties of 5-[8-(6-morpholin-4-yl-3-pyridinyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[8-(6-morpholin-4-yl-3-pyridinyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 483.53 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-(6-morpholin-4-yl-3-pyridinyl)-7H-purin-6-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).