3-(6-morpholin-4-yl-7H-purin-2-yl)benzonitrile

C16H14N6O — CID 46225308

IUPAC3-(6-morpholin-4-yl-7H-purin-2-yl)benzonitrile
SMILESN#Cc1cccc(-c2nc(N3CCOCC3)c3[nH]cnc3n2)c1
InChIInChI=1S/C16H14N6O/c17-9-11-2-1-3-12(8-11)14-20-15-13(18-10-19-15)16(21-14)22-4-6-23-7-5-22/h1-3,8,10H,4-7H2,(H,18,19,20,21)
InChIKeyZQVBDWNBAZLZQL-UHFFFAOYSA-N
MW306.33 g/mol
LogP1.73
Rot. Bonds2

About 3-(6-morpholin-4-yl-7H-purin-2-yl)benzonitrile

3-(6-morpholin-4-yl-7H-purin-2-yl)benzonitrile (PubChem CID 46225308) has the molecular formula C16H14N6O and a molecular weight of 306.33 g/mol. Its IUPAC name is 3-(6-morpholin-4-yl-7H-purin-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(6-morpholin-4-yl-7H-purin-2-yl)benzonitrile
PubChem CID46225308
Molecular FormulaC16H14N6O
Molecular Weight306.33 g/mol
Exact Mass306.12
IUPAC Name3-(6-morpholin-4-yl-7H-purin-2-yl)benzonitrile
SMILESN#Cc1cccc(-c2nc(N3CCOCC3)c3[nH]cnc3n2)c1
InChIInChI=1S/C16H14N6O/c17-9-11-2-1-3-12(8-11)14-20-15-13(18-10-19-15)16(21-14)22-4-6-23-7-5-22/h1-3,8,10H,4-7H2,(H,18,19,20,21)
InChIKeyZQVBDWNBAZLZQL-UHFFFAOYSA-N
XLogP1.73
TPSA90.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(1H-indol-6-yl)-7H-purin-6-yl]morpholine
CID 46225260
2-(3-aminophenyl)-N-(4-morpholin-4-ylphenyl)-7H-purin-6-amine
CID 117079432
4-[2-(3-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]morpholine
CID 42635323
N-(3,4-dimethoxyphenyl)-6-morpholin-4-yl-7H-purin-2-amine
CID 45493316
3-(7-morpholin-4-yl-2H-triazolo[4,5-d]pyrimidin-5-yl)phenol
CID 173099726
3-[4-(1,4-oxazepan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
CID 118190155
3-(4-chloro-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)benzonitrile
CID 168923756
3-(4-morpholin-4-yl-7,7a-dihydro-3H-cyclopenta[d]pyrimidin-5-yl)benzonitrile
CID 158858945
3-[4-(azetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
CID 118725474
3-[7-[(dimethylamino)methyl]-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol
CID 42632987
4-[6-(4-morpholin-4-ylanilino)-7H-purin-2-yl]benzamide
CID 117080367
3-[2-[(4-morpholin-4-ylphenyl)methyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile
CID 153196687

Frequently Asked Questions

What is the IUPAC name of 3-(6-morpholin-4-yl-7H-purin-2-yl)benzonitrile?
The IUPAC name of 3-(6-morpholin-4-yl-7H-purin-2-yl)benzonitrile (CID 46225308) is 3-(6-morpholin-4-yl-7H-purin-2-yl)benzonitrile.
What is the SMILES notation for 3-(6-morpholin-4-yl-7H-purin-2-yl)benzonitrile?
The canonical SMILES for 3-(6-morpholin-4-yl-7H-purin-2-yl)benzonitrile is N#Cc1cccc(-c2nc(N3CCOCC3)c3[nH]cnc3n2)c1.
What is the InChIKey of 3-(6-morpholin-4-yl-7H-purin-2-yl)benzonitrile?
The InChIKey is ZQVBDWNBAZLZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O/c17-9-11-2-1-3-12(8-11)14-20-15-13(18-10-19-15)16(21-14)22-4-6-23-7-5-22/h1-3,8,10H,4-7H2,(H,18,19,20,21).
What are the key properties of 3-(6-morpholin-4-yl-7H-purin-2-yl)benzonitrile?
3-(6-morpholin-4-yl-7H-purin-2-yl)benzonitrile has a molecular weight of 306.33 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-morpholin-4-yl-7H-purin-2-yl)benzonitrile is sourced from PubChem (CID 46225308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).