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

C21H18N6OS — CID 66563580

IUPAC2-[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(C(C)(C)C#N)c3)cnc2N)on1
InChIInChI=1S/C21H18N6OS/c1-12-5-7-29-19(12)14-9-16(28-27-14)18-20(23)25-10-15(26-18)13-4-6-24-17(8-13)21(2,3)11-22/h4-10H,1-3H3,(H2,23,25)
InChIKeyYDQJZLZHPQKOBQ-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.61
Rot. Bonds4

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

2-[4-[5-amino-6-[3-(3-methylthiophen-2-yl)-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile (PubChem CID 66563580) has the molecular formula C21H18N6OS and a molecular weight of 402.48 g/mol. Its IUPAC name is 2-[4-[5-amino-6-[3-(3-methylthiophen-2-yl)-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[5-amino-6-[3-(3-methylthiophen-2-yl)-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile
PubChem CID66563580
Molecular FormulaC21H18N6OS
Molecular Weight402.48 g/mol
Exact Mass402.13
IUPAC Name2-[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(C(C)(C)C#N)c3)cnc2N)on1
InChIInChI=1S/C21H18N6OS/c1-12-5-7-29-19(12)14-9-16(28-27-14)18-20(23)25-10-15(26-18)13-4-6-24-17(8-13)21(2,3)11-22/h4-10H,1-3H3,(H2,23,25)
InChIKeyYDQJZLZHPQKOBQ-UHFFFAOYSA-N
XLogP4.61
TPSA114.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[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 2-[4-[5-amino-6-[3-(3-methylthiophen-2-yl)-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile (CID 66563580) is 2-[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 2-[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 2-[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(C(C)(C)C#N)c3)cnc2N)on1.
What is the InChIKey of 2-[4-[5-amino-6-[3-(3-methylthiophen-2-yl)-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile?
The InChIKey is YDQJZLZHPQKOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6OS/c1-12-5-7-29-19(12)14-9-16(28-27-14)18-20(23)25-10-15(26-18)13-4-6-24-17(8-13)21(2,3)11-22/h4-10H,1-3H3,(H2,23,25).
What are the key properties of 2-[4-[5-amino-6-[3-(3-methylthiophen-2-yl)-1,2-oxazol-5-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile?
2-[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 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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 66563580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).