3,5-dichloro-4-[6-[(5-ethylpyrazin-2-yl)amino]-7H-purin-8-yl]benzonitrile

C18H12Cl2N8 — CID 53476790

IUPAC3,5-dichloro-4-[6-[(5-ethylpyrazin-2-yl)amino]-7H-purin-8-yl]benzonitrile
SMILESCCc1cnc(Nc2ncnc3nc(-c4c(Cl)cc(C#N)cc4Cl)[nH]c23)cn1
InChIInChI=1S/C18H12Cl2N8/c1-2-10-6-23-13(7-22-10)26-17-15-18(25-8-24-17)28-16(27-15)14-11(19)3-9(5-21)4-12(14)20/h3-4,6-8H,2H2,1H3,(H2,23,24,25,26,27,28)
InChIKeyWBMMMJFUIGGVIO-UHFFFAOYSA-N
MW411.26 g/mol
LogP4.29
Rot. Bonds4

About 3,5-dichloro-4-[6-[(5-ethylpyrazin-2-yl)amino]-7H-purin-8-yl]benzonitrile

3,5-dichloro-4-[6-[(5-ethylpyrazin-2-yl)amino]-7H-purin-8-yl]benzonitrile (PubChem CID 53476790) has the molecular formula C18H12Cl2N8 and a molecular weight of 411.26 g/mol. Its IUPAC name is 3,5-dichloro-4-[6-[(5-ethylpyrazin-2-yl)amino]-7H-purin-8-yl]benzonitrile.

Molecular Properties

Compound Name3,5-dichloro-4-[6-[(5-ethylpyrazin-2-yl)amino]-7H-purin-8-yl]benzonitrile
PubChem CID53476790
Molecular FormulaC18H12Cl2N8
Molecular Weight411.26 g/mol
Exact Mass410.06
IUPAC Name3,5-dichloro-4-[6-[(5-ethylpyrazin-2-yl)amino]-7H-purin-8-yl]benzonitrile
SMILESCCc1cnc(Nc2ncnc3nc(-c4c(Cl)cc(C#N)cc4Cl)[nH]c23)cn1
InChIInChI=1S/C18H12Cl2N8/c1-2-10-6-23-13(7-22-10)26-17-15-18(25-8-24-17)28-16(27-15)14-11(19)3-9(5-21)4-12(14)20/h3-4,6-8H,2H2,1H3,(H2,23,24,25,26,27,28)
InChIKeyWBMMMJFUIGGVIO-UHFFFAOYSA-N
XLogP4.29
TPSA116.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.26
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[6-[(5-ethylpyrazin-2-yl)amino]-7H-purin-8-yl]benzonitrile?
The IUPAC name of 3,5-dichloro-4-[6-[(5-ethylpyrazin-2-yl)amino]-7H-purin-8-yl]benzonitrile (CID 53476790) is 3,5-dichloro-4-[6-[(5-ethylpyrazin-2-yl)amino]-7H-purin-8-yl]benzonitrile.
What is the SMILES notation for 3,5-dichloro-4-[6-[(5-ethylpyrazin-2-yl)amino]-7H-purin-8-yl]benzonitrile?
The canonical SMILES for 3,5-dichloro-4-[6-[(5-ethylpyrazin-2-yl)amino]-7H-purin-8-yl]benzonitrile is CCc1cnc(Nc2ncnc3nc(-c4c(Cl)cc(C#N)cc4Cl)[nH]c23)cn1.
What is the InChIKey of 3,5-dichloro-4-[6-[(5-ethylpyrazin-2-yl)amino]-7H-purin-8-yl]benzonitrile?
The InChIKey is WBMMMJFUIGGVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N8/c1-2-10-6-23-13(7-22-10)26-17-15-18(25-8-24-17)28-16(27-15)14-11(19)3-9(5-21)4-12(14)20/h3-4,6-8H,2H2,1H3,(H2,23,24,25,26,27,28).
What are the key properties of 3,5-dichloro-4-[6-[(5-ethylpyrazin-2-yl)amino]-7H-purin-8-yl]benzonitrile?
3,5-dichloro-4-[6-[(5-ethylpyrazin-2-yl)amino]-7H-purin-8-yl]benzonitrile has a molecular weight of 411.26 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[6-[(5-ethylpyrazin-2-yl)amino]-7H-purin-8-yl]benzonitrile is sourced from PubChem (CID 53476790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).