6-[[4-(1-fluoroethylsulfonyl)piperazin-1-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine

C13H19FN6O3S — CID 158593772

IUPAC6-[[4-(1-fluoroethylsulfonyl)piperazin-1-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine
SMILESCc1nc2nonc2c(N)c1CN1CCN(S(=O)(=O)C(C)F)CC1
InChIInChI=1S/C13H19FN6O3S/c1-8-10(11(15)12-13(16-8)18-23-17-12)7-19-3-5-20(6-4-19)24(21,22)9(2)14/h9H,3-7,15H2,1-2H3
InChIKeyHUTNUVMDSGITGT-UHFFFAOYSA-N
MW358.40 g/mol
LogP0.27
Rot. Bonds4

About 6-[[4-(1-fluoroethylsulfonyl)piperazin-1-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine

6-[[4-(1-fluoroethylsulfonyl)piperazin-1-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine (PubChem CID 158593772) has the molecular formula C13H19FN6O3S and a molecular weight of 358.40 g/mol. Its IUPAC name is 6-[[4-(1-fluoroethylsulfonyl)piperazin-1-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine.

Molecular Properties

Compound Name6-[[4-(1-fluoroethylsulfonyl)piperazin-1-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine
PubChem CID158593772
Molecular FormulaC13H19FN6O3S
Molecular Weight358.40 g/mol
Exact Mass358.12
IUPAC Name6-[[4-(1-fluoroethylsulfonyl)piperazin-1-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine
SMILESCc1nc2nonc2c(N)c1CN1CCN(S(=O)(=O)C(C)F)CC1
InChIInChI=1S/C13H19FN6O3S/c1-8-10(11(15)12-13(16-8)18-23-17-12)7-19-3-5-20(6-4-19)24(21,22)9(2)14/h9H,3-7,15H2,1-2H3
InChIKeyHUTNUVMDSGITGT-UHFFFAOYSA-N
XLogP0.27
TPSA118.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(1-fluoroethylsulfonyl)piperazin-1-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine?
The IUPAC name of 6-[[4-(1-fluoroethylsulfonyl)piperazin-1-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine (CID 158593772) is 6-[[4-(1-fluoroethylsulfonyl)piperazin-1-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine.
What is the SMILES notation for 6-[[4-(1-fluoroethylsulfonyl)piperazin-1-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine?
The canonical SMILES for 6-[[4-(1-fluoroethylsulfonyl)piperazin-1-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine is Cc1nc2nonc2c(N)c1CN1CCN(S(=O)(=O)C(C)F)CC1.
What is the InChIKey of 6-[[4-(1-fluoroethylsulfonyl)piperazin-1-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine?
The InChIKey is HUTNUVMDSGITGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN6O3S/c1-8-10(11(15)12-13(16-8)18-23-17-12)7-19-3-5-20(6-4-19)24(21,22)9(2)14/h9H,3-7,15H2,1-2H3.
What are the key properties of 6-[[4-(1-fluoroethylsulfonyl)piperazin-1-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine?
6-[[4-(1-fluoroethylsulfonyl)piperazin-1-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine has a molecular weight of 358.40 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(1-fluoroethylsulfonyl)piperazin-1-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine is sourced from PubChem (CID 158593772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).