5-[5-amino-6-[[(E)-3-(4-methylsulfanyl-1H-pyrazol-5-yl)prop-2-enyl]amino]pyrazin-2-yl]pyridine-2-carbonitrile

C17H16N8S — CID 167146819

IUPAC5-[5-amino-6-[[(E)-3-(4-methylsulfanyl-1H-pyrazol-5-yl)prop-2-enyl]amino]pyrazin-2-yl]pyridine-2-carbonitrile
SMILESCSc1cn[nH]c1/C=C/CNc1nc(-c2ccc(C#N)nc2)cnc1N
InChIInChI=1S/C17H16N8S/c1-26-15-10-23-25-13(15)3-2-6-20-17-16(19)22-9-14(24-17)11-4-5-12(7-18)21-8-11/h2-5,8-10H,6H2,1H3,(H2,19,22)(H,20,24)(H,23,25)/b3-2+
InChIKeyQMXPEHHVEBXEDM-NSCUHMNNSA-N
MW364.44 g/mol
LogP2.56
Rot. Bonds6

About 5-[5-amino-6-[[(E)-3-(4-methylsulfanyl-1H-pyrazol-5-yl)prop-2-enyl]amino]pyrazin-2-yl]pyridine-2-carbonitrile

5-[5-amino-6-[[(E)-3-(4-methylsulfanyl-1H-pyrazol-5-yl)prop-2-enyl]amino]pyrazin-2-yl]pyridine-2-carbonitrile (PubChem CID 167146819) has the molecular formula C17H16N8S and a molecular weight of 364.44 g/mol. Its IUPAC name is 5-[5-amino-6-[[(E)-3-(4-methylsulfanyl-1H-pyrazol-5-yl)prop-2-enyl]amino]pyrazin-2-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[5-amino-6-[[(E)-3-(4-methylsulfanyl-1H-pyrazol-5-yl)prop-2-enyl]amino]pyrazin-2-yl]pyridine-2-carbonitrile
PubChem CID167146819
Molecular FormulaC17H16N8S
Molecular Weight364.44 g/mol
Exact Mass364.12
IUPAC Name5-[5-amino-6-[[(E)-3-(4-methylsulfanyl-1H-pyrazol-5-yl)prop-2-enyl]amino]pyrazin-2-yl]pyridine-2-carbonitrile
SMILESCSc1cn[nH]c1/C=C/CNc1nc(-c2ccc(C#N)nc2)cnc1N
InChIInChI=1S/C17H16N8S/c1-26-15-10-23-25-13(15)3-2-6-20-17-16(19)22-9-14(24-17)11-4-5-12(7-18)21-8-11/h2-5,8-10H,6H2,1H3,(H2,19,22)(H,20,24)(H,23,25)/b3-2+
InChIKeyQMXPEHHVEBXEDM-NSCUHMNNSA-N
XLogP2.56
TPSA129.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[5-amino-6-[[(E)-3-(4-methylsulfanyl-1H-pyrazol-5-yl)prop-2-enyl]amino]pyrazin-2-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[5-amino-6-[[(E)-3-(4-methylsulfanyl-1H-pyrazol-5-yl)prop-2-enyl]amino]pyrazin-2-yl]pyridine-2-carbonitrile (CID 167146819) is 5-[5-amino-6-[[(E)-3-(4-methylsulfanyl-1H-pyrazol-5-yl)prop-2-enyl]amino]pyrazin-2-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[5-amino-6-[[(E)-3-(4-methylsulfanyl-1H-pyrazol-5-yl)prop-2-enyl]amino]pyrazin-2-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[5-amino-6-[[(E)-3-(4-methylsulfanyl-1H-pyrazol-5-yl)prop-2-enyl]amino]pyrazin-2-yl]pyridine-2-carbonitrile is CSc1cn[nH]c1/C=C/CNc1nc(-c2ccc(C#N)nc2)cnc1N.
What is the InChIKey of 5-[5-amino-6-[[(E)-3-(4-methylsulfanyl-1H-pyrazol-5-yl)prop-2-enyl]amino]pyrazin-2-yl]pyridine-2-carbonitrile?
The InChIKey is QMXPEHHVEBXEDM-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H16N8S/c1-26-15-10-23-25-13(15)3-2-6-20-17-16(19)22-9-14(24-17)11-4-5-12(7-18)21-8-11/h2-5,8-10H,6H2,1H3,(H2,19,22)(H,20,24)(H,23,25)/b3-2+.
What are the key properties of 5-[5-amino-6-[[(E)-3-(4-methylsulfanyl-1H-pyrazol-5-yl)prop-2-enyl]amino]pyrazin-2-yl]pyridine-2-carbonitrile?
5-[5-amino-6-[[(E)-3-(4-methylsulfanyl-1H-pyrazol-5-yl)prop-2-enyl]amino]pyrazin-2-yl]pyridine-2-carbonitrile has a molecular weight of 364.44 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-amino-6-[[(E)-3-(4-methylsulfanyl-1H-pyrazol-5-yl)prop-2-enyl]amino]pyrazin-2-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 167146819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).