3-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]benzonitrile

C23H20N6O2 — CID 25255652

IUPAC3-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)c1
InChIInChI=1S/C23H20N6O2/c24-13-16-3-1-4-17(11-16)14-29-15-25-21-20(18-5-2-6-19(30)12-18)26-23(27-22(21)29)28-7-9-31-10-8-28/h1-6,11-12,15,30H,7-10,14H2
InChIKeyNXVCJVMAWVSMNS-UHFFFAOYSA-N
MW412.45 g/mol
LogP2.96
Rot. Bonds4

About 3-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]benzonitrile

3-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]benzonitrile (PubChem CID 25255652) has the molecular formula C23H20N6O2 and a molecular weight of 412.45 g/mol. Its IUPAC name is 3-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]benzonitrile
PubChem CID25255652
Molecular FormulaC23H20N6O2
Molecular Weight412.45 g/mol
Exact Mass412.16
IUPAC Name3-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)c1
InChIInChI=1S/C23H20N6O2/c24-13-16-3-1-4-17(11-16)14-29-15-25-21-20(18-5-2-6-19(30)12-18)26-23(27-22(21)29)28-7-9-31-10-8-28/h1-6,11-12,15,30H,7-10,14H2
InChIKeyNXVCJVMAWVSMNS-UHFFFAOYSA-N
XLogP2.96
TPSA100.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]benzonitrile?
The IUPAC name of 3-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]benzonitrile (CID 25255652) is 3-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]benzonitrile is N#Cc1cccc(Cn2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)c1.
What is the InChIKey of 3-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]benzonitrile?
The InChIKey is NXVCJVMAWVSMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2/c24-13-16-3-1-4-17(11-16)14-29-15-25-21-20(18-5-2-6-19(30)12-18)26-23(27-22(21)29)28-7-9-31-10-8-28/h1-6,11-12,15,30H,7-10,14H2.
What are the key properties of 3-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]benzonitrile?
3-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]benzonitrile has a molecular weight of 412.45 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]benzonitrile is sourced from PubChem (CID 25255652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).