2-methylsulfonyl-N-pyrazin-2-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrimidin-5-amine

C17H12F3N7O3S2 — CID 153337875

IUPAC2-methylsulfonyl-N-pyrazin-2-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrimidin-5-amine
SMILESCS(=O)(=O)c1ncc(N(Cc2ccc(-c3noc(C(F)(F)F)n3)s2)c2cnccn2)cn1
InChIInChI=1S/C17H12F3N7O3S2/c1-32(28,29)16-23-6-10(7-24-16)27(13-8-21-4-5-22-13)9-11-2-3-12(31-11)14-25-15(30-26-14)17(18,19)20/h2-8H,9H2,1H3
InChIKeyVLPDRRAHRFJGDT-UHFFFAOYSA-N
MW483.46 g/mol
LogP3.14
Rot. Bonds6

About 2-methylsulfonyl-N-pyrazin-2-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrimidin-5-amine

2-methylsulfonyl-N-pyrazin-2-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrimidin-5-amine (PubChem CID 153337875) has the molecular formula C17H12F3N7O3S2 and a molecular weight of 483.46 g/mol. Its IUPAC name is 2-methylsulfonyl-N-pyrazin-2-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrimidin-5-amine.

Molecular Properties

Compound Name2-methylsulfonyl-N-pyrazin-2-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrimidin-5-amine
PubChem CID153337875
Molecular FormulaC17H12F3N7O3S2
Molecular Weight483.46 g/mol
Exact Mass483.04
IUPAC Name2-methylsulfonyl-N-pyrazin-2-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrimidin-5-amine
SMILESCS(=O)(=O)c1ncc(N(Cc2ccc(-c3noc(C(F)(F)F)n3)s2)c2cnccn2)cn1
InChIInChI=1S/C17H12F3N7O3S2/c1-32(28,29)16-23-6-10(7-24-16)27(13-8-21-4-5-22-13)9-11-2-3-12(31-11)14-25-15(30-26-14)17(18,19)20/h2-8H,9H2,1H3
InChIKeyVLPDRRAHRFJGDT-UHFFFAOYSA-N
XLogP3.14
TPSA127.86 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.46
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-N-pyrazin-2-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrimidin-5-amine?
The IUPAC name of 2-methylsulfonyl-N-pyrazin-2-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrimidin-5-amine (CID 153337875) is 2-methylsulfonyl-N-pyrazin-2-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrimidin-5-amine.
What is the SMILES notation for 2-methylsulfonyl-N-pyrazin-2-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrimidin-5-amine?
The canonical SMILES for 2-methylsulfonyl-N-pyrazin-2-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrimidin-5-amine is CS(=O)(=O)c1ncc(N(Cc2ccc(-c3noc(C(F)(F)F)n3)s2)c2cnccn2)cn1.
What is the InChIKey of 2-methylsulfonyl-N-pyrazin-2-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrimidin-5-amine?
The InChIKey is VLPDRRAHRFJGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N7O3S2/c1-32(28,29)16-23-6-10(7-24-16)27(13-8-21-4-5-22-13)9-11-2-3-12(31-11)14-25-15(30-26-14)17(18,19)20/h2-8H,9H2,1H3.
What are the key properties of 2-methylsulfonyl-N-pyrazin-2-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrimidin-5-amine?
2-methylsulfonyl-N-pyrazin-2-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrimidin-5-amine has a molecular weight of 483.46 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N-pyrazin-2-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrimidin-5-amine is sourced from PubChem (CID 153337875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).