5-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile

C27H26FN7O2 — CID 118537677

IUPAC5-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile
SMILESN#Cc1cc(-c2ncnc3nc(-c4ccc(N5CCOCC5)c(F)c4)[nH]c23)ccc1OC1CCNCC1
InChIInChI=1S/C27H26FN7O2/c28-21-14-18(1-3-22(21)35-9-11-36-12-10-35)26-33-25-24(31-16-32-27(25)34-26)17-2-4-23(19(13-17)15-29)37-20-5-7-30-8-6-20/h1-4,13-14,16,20,30H,5-12H2,(H,31,32,33,34)
InChIKeyYPWCKOYUDFFQRI-UHFFFAOYSA-N
MW499.55 g/mol
LogP3.67
Rot. Bonds5

About 5-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile

5-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile (PubChem CID 118537677) has the molecular formula C27H26FN7O2 and a molecular weight of 499.55 g/mol. Its IUPAC name is 5-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile.

Molecular Properties

Compound Name5-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile
PubChem CID118537677
Molecular FormulaC27H26FN7O2
Molecular Weight499.55 g/mol
Exact Mass499.21
IUPAC Name5-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile
SMILESN#Cc1cc(-c2ncnc3nc(-c4ccc(N5CCOCC5)c(F)c4)[nH]c23)ccc1OC1CCNCC1
InChIInChI=1S/C27H26FN7O2/c28-21-14-18(1-3-22(21)35-9-11-36-12-10-35)26-33-25-24(31-16-32-27(25)34-26)17-2-4-23(19(13-17)15-29)37-20-5-7-30-8-6-20/h1-4,13-14,16,20,30H,5-12H2,(H,31,32,33,34)
InChIKeyYPWCKOYUDFFQRI-UHFFFAOYSA-N
XLogP3.67
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile?
The IUPAC name of 5-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile (CID 118537677) is 5-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile.
What is the SMILES notation for 5-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile?
The canonical SMILES for 5-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile is N#Cc1cc(-c2ncnc3nc(-c4ccc(N5CCOCC5)c(F)c4)[nH]c23)ccc1OC1CCNCC1.
What is the InChIKey of 5-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile?
The InChIKey is YPWCKOYUDFFQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O2/c28-21-14-18(1-3-22(21)35-9-11-36-12-10-35)26-33-25-24(31-16-32-27(25)34-26)17-2-4-23(19(13-17)15-29)37-20-5-7-30-8-6-20/h1-4,13-14,16,20,30H,5-12H2,(H,31,32,33,34).
What are the key properties of 5-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile?
5-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile has a molecular weight of 499.55 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-(3-fluoro-4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile is sourced from PubChem (CID 118537677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).