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

C27H27N7O2 — CID 118537394

IUPAC5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile
SMILESN#Cc1cc(-c2ncnc3nc(-c4ccc(N5CCOCC5)cc4)[nH]c23)ccc1OC1CCNCC1
InChIInChI=1S/C27H27N7O2/c28-16-20-15-19(3-6-23(20)36-22-7-9-29-10-8-22)24-25-27(31-17-30-24)33-26(32-25)18-1-4-21(5-2-18)34-11-13-35-14-12-34/h1-6,15,17,22,29H,7-14H2,(H,30,31,32,33)
InChIKeyPKVFALLQQGKQAP-UHFFFAOYSA-N
MW481.56 g/mol
LogP3.53
Rot. Bonds5

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

5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile (PubChem CID 118537394) has the molecular formula C27H27N7O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is 5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile.

Molecular Properties

Compound Name5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile
PubChem CID118537394
Molecular FormulaC27H27N7O2
Molecular Weight481.56 g/mol
Exact Mass481.22
IUPAC Name5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile
SMILESN#Cc1cc(-c2ncnc3nc(-c4ccc(N5CCOCC5)cc4)[nH]c23)ccc1OC1CCNCC1
InChIInChI=1S/C27H27N7O2/c28-16-20-15-19(3-6-23(20)36-22-7-9-29-10-8-22)24-25-27(31-17-30-24)33-26(32-25)18-1-4-21(5-2-18)34-11-13-35-14-12-34/h1-6,15,17,22,29H,7-14H2,(H,30,31,32,33)
InChIKeyPKVFALLQQGKQAP-UHFFFAOYSA-N
XLogP3.53
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile?
The IUPAC name of 5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile (CID 118537394) is 5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile.
What is the SMILES notation for 5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile?
The canonical SMILES for 5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile is N#Cc1cc(-c2ncnc3nc(-c4ccc(N5CCOCC5)cc4)[nH]c23)ccc1OC1CCNCC1.
What is the InChIKey of 5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile?
The InChIKey is PKVFALLQQGKQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2/c28-16-20-15-19(3-6-23(20)36-22-7-9-29-10-8-22)24-25-27(31-17-30-24)33-26(32-25)18-1-4-21(5-2-18)34-11-13-35-14-12-34/h1-6,15,17,22,29H,7-14H2,(H,30,31,32,33).
What are the key properties of 5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile?
5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile has a molecular weight of 481.56 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]-2-piperidin-4-yloxybenzonitrile is sourced from PubChem (CID 118537394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).