3-[4-[5-amino-6-[3-(3-methylthiophen-2-yl)-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile

C21H18N6OS — CID 123344437

IUPAC3-[4-[5-amino-6-[3-(3-methylthiophen-2-yl)-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile
SMILESCc1ccsc1-c1cc(-c2nc(-c3ccnc(CC(C)C#N)c3)cnc2N)on1
InChIInChI=1S/C21H18N6OS/c1-12(10-22)7-15-8-14(3-5-24-15)17-11-25-21(23)19(26-17)18-9-16(27-28-18)20-13(2)4-6-29-20/h3-6,8-9,11-12H,7H2,1-2H3,(H2,23,25)
InChIKeyXUFUUJBCUNEFLG-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.51
Rot. Bonds5

About 3-[4-[5-amino-6-[3-(3-methylthiophen-2-yl)-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile

3-[4-[5-amino-6-[3-(3-methylthiophen-2-yl)-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile (PubChem CID 123344437) has the molecular formula C21H18N6OS and a molecular weight of 402.48 g/mol. Its IUPAC name is 3-[4-[5-amino-6-[3-(3-methylthiophen-2-yl)-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[4-[5-amino-6-[3-(3-methylthiophen-2-yl)-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile
PubChem CID123344437
Molecular FormulaC21H18N6OS
Molecular Weight402.48 g/mol
Exact Mass402.13
IUPAC Name3-[4-[5-amino-6-[3-(3-methylthiophen-2-yl)-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile
SMILESCc1ccsc1-c1cc(-c2nc(-c3ccnc(CC(C)C#N)c3)cnc2N)on1
InChIInChI=1S/C21H18N6OS/c1-12(10-22)7-15-8-14(3-5-24-15)17-11-25-21(23)19(26-17)18-9-16(27-28-18)20-13(2)4-6-29-20/h3-6,8-9,11-12H,7H2,1-2H3,(H2,23,25)
InChIKeyXUFUUJBCUNEFLG-UHFFFAOYSA-N
XLogP4.51
TPSA114.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-amino-6-[3-(3-methylthiophen-2-yl)-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile?
The IUPAC name of 3-[4-[5-amino-6-[3-(3-methylthiophen-2-yl)-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile (CID 123344437) is 3-[4-[5-amino-6-[3-(3-methylthiophen-2-yl)-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile.
What is the SMILES notation for 3-[4-[5-amino-6-[3-(3-methylthiophen-2-yl)-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile?
The canonical SMILES for 3-[4-[5-amino-6-[3-(3-methylthiophen-2-yl)-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile is Cc1ccsc1-c1cc(-c2nc(-c3ccnc(CC(C)C#N)c3)cnc2N)on1.
What is the InChIKey of 3-[4-[5-amino-6-[3-(3-methylthiophen-2-yl)-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile?
The InChIKey is XUFUUJBCUNEFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6OS/c1-12(10-22)7-15-8-14(3-5-24-15)17-11-25-21(23)19(26-17)18-9-16(27-28-18)20-13(2)4-6-29-20/h3-6,8-9,11-12H,7H2,1-2H3,(H2,23,25).
What are the key properties of 3-[4-[5-amino-6-[3-(3-methylthiophen-2-yl)-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile?
3-[4-[5-amino-6-[3-(3-methylthiophen-2-yl)-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile has a molecular weight of 402.48 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-amino-6-[3-(3-methylthiophen-2-yl)-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 123344437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).