tert-butyl 3-[(5-cyanothiophen-2-yl)methyl-pyrazin-2-ylamino]pyrazine-2-carboxylate

C19H18N6O2S — CID 155793451

IUPACtert-butyl 3-[(5-cyanothiophen-2-yl)methyl-pyrazin-2-ylamino]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1nccnc1N(Cc1ccc(C#N)s1)c1cnccn1
InChIInChI=1S/C19H18N6O2S/c1-19(2,3)27-18(26)16-17(24-9-8-23-16)25(15-11-21-6-7-22-15)12-14-5-4-13(10-20)28-14/h4-9,11H,12H2,1-3H3
InChIKeyIMJZAJOZINVZMC-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.49
Rot. Bonds5

About tert-butyl 3-[(5-cyanothiophen-2-yl)methyl-pyrazin-2-ylamino]pyrazine-2-carboxylate

tert-butyl 3-[(5-cyanothiophen-2-yl)methyl-pyrazin-2-ylamino]pyrazine-2-carboxylate (PubChem CID 155793451) has the molecular formula C19H18N6O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is tert-butyl 3-[(5-cyanothiophen-2-yl)methyl-pyrazin-2-ylamino]pyrazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5-cyanothiophen-2-yl)methyl-pyrazin-2-ylamino]pyrazine-2-carboxylate
PubChem CID155793451
Molecular FormulaC19H18N6O2S
Molecular Weight394.46 g/mol
Exact Mass394.12
IUPAC Nametert-butyl 3-[(5-cyanothiophen-2-yl)methyl-pyrazin-2-ylamino]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1nccnc1N(Cc1ccc(C#N)s1)c1cnccn1
InChIInChI=1S/C19H18N6O2S/c1-19(2,3)27-18(26)16-17(24-9-8-23-16)25(15-11-21-6-7-22-15)12-14-5-4-13(10-20)28-14/h4-9,11H,12H2,1-3H3
InChIKeyIMJZAJOZINVZMC-UHFFFAOYSA-N
XLogP3.49
TPSA104.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-cyanothiophen-2-yl)methyl-pyrazin-2-ylamino]pyrazine-2-carboxylate?
The IUPAC name of tert-butyl 3-[(5-cyanothiophen-2-yl)methyl-pyrazin-2-ylamino]pyrazine-2-carboxylate (CID 155793451) is tert-butyl 3-[(5-cyanothiophen-2-yl)methyl-pyrazin-2-ylamino]pyrazine-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5-cyanothiophen-2-yl)methyl-pyrazin-2-ylamino]pyrazine-2-carboxylate?
The canonical SMILES for tert-butyl 3-[(5-cyanothiophen-2-yl)methyl-pyrazin-2-ylamino]pyrazine-2-carboxylate is CC(C)(C)OC(=O)c1nccnc1N(Cc1ccc(C#N)s1)c1cnccn1.
What is the InChIKey of tert-butyl 3-[(5-cyanothiophen-2-yl)methyl-pyrazin-2-ylamino]pyrazine-2-carboxylate?
The InChIKey is IMJZAJOZINVZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2S/c1-19(2,3)27-18(26)16-17(24-9-8-23-16)25(15-11-21-6-7-22-15)12-14-5-4-13(10-20)28-14/h4-9,11H,12H2,1-3H3.
What are the key properties of tert-butyl 3-[(5-cyanothiophen-2-yl)methyl-pyrazin-2-ylamino]pyrazine-2-carboxylate?
tert-butyl 3-[(5-cyanothiophen-2-yl)methyl-pyrazin-2-ylamino]pyrazine-2-carboxylate has a molecular weight of 394.46 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-cyanothiophen-2-yl)methyl-pyrazin-2-ylamino]pyrazine-2-carboxylate is sourced from PubChem (CID 155793451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).