3-chloro-4-[5-(4-ethyl-4-pyridin-2-ylpiperidin-1-yl)pyrazin-2-yl]sulfanylpyridin-2-amine

C21H23ClN6S — CID 135194198

IUPAC3-chloro-4-[5-(4-ethyl-4-pyridin-2-ylpiperidin-1-yl)pyrazin-2-yl]sulfanylpyridin-2-amine
SMILESCCC1(c2ccccn2)CCN(c2cnc(Sc3ccnc(N)c3Cl)cn2)CC1
InChIInChI=1S/C21H23ClN6S/c1-2-21(16-5-3-4-9-24-16)7-11-28(12-8-21)17-13-27-18(14-26-17)29-15-6-10-25-20(23)19(15)22/h3-6,9-10,13-14H,2,7-8,11-12H2,1H3,(H2,23,25)
InChIKeyZFWGGLLXNBDQGQ-UHFFFAOYSA-N
MW426.98 g/mol
LogP4.60
Rot. Bonds5

About 3-chloro-4-[5-(4-ethyl-4-pyridin-2-ylpiperidin-1-yl)pyrazin-2-yl]sulfanylpyridin-2-amine

3-chloro-4-[5-(4-ethyl-4-pyridin-2-ylpiperidin-1-yl)pyrazin-2-yl]sulfanylpyridin-2-amine (PubChem CID 135194198) has the molecular formula C21H23ClN6S and a molecular weight of 426.98 g/mol. Its IUPAC name is 3-chloro-4-[5-(4-ethyl-4-pyridin-2-ylpiperidin-1-yl)pyrazin-2-yl]sulfanylpyridin-2-amine.

Molecular Properties

Compound Name3-chloro-4-[5-(4-ethyl-4-pyridin-2-ylpiperidin-1-yl)pyrazin-2-yl]sulfanylpyridin-2-amine
PubChem CID135194198
Molecular FormulaC21H23ClN6S
Molecular Weight426.98 g/mol
Exact Mass426.14
IUPAC Name3-chloro-4-[5-(4-ethyl-4-pyridin-2-ylpiperidin-1-yl)pyrazin-2-yl]sulfanylpyridin-2-amine
SMILESCCC1(c2ccccn2)CCN(c2cnc(Sc3ccnc(N)c3Cl)cn2)CC1
InChIInChI=1S/C21H23ClN6S/c1-2-21(16-5-3-4-9-24-16)7-11-28(12-8-21)17-13-27-18(14-26-17)29-15-6-10-25-20(23)19(15)22/h3-6,9-10,13-14H,2,7-8,11-12H2,1H3,(H2,23,25)
InChIKeyZFWGGLLXNBDQGQ-UHFFFAOYSA-N
XLogP4.60
TPSA80.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.98
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[5-(4-ethyl-4-pyridin-2-ylpiperidin-1-yl)pyrazin-2-yl]sulfanylpyridin-2-amine?
The IUPAC name of 3-chloro-4-[5-(4-ethyl-4-pyridin-2-ylpiperidin-1-yl)pyrazin-2-yl]sulfanylpyridin-2-amine (CID 135194198) is 3-chloro-4-[5-(4-ethyl-4-pyridin-2-ylpiperidin-1-yl)pyrazin-2-yl]sulfanylpyridin-2-amine.
What is the SMILES notation for 3-chloro-4-[5-(4-ethyl-4-pyridin-2-ylpiperidin-1-yl)pyrazin-2-yl]sulfanylpyridin-2-amine?
The canonical SMILES for 3-chloro-4-[5-(4-ethyl-4-pyridin-2-ylpiperidin-1-yl)pyrazin-2-yl]sulfanylpyridin-2-amine is CCC1(c2ccccn2)CCN(c2cnc(Sc3ccnc(N)c3Cl)cn2)CC1.
What is the InChIKey of 3-chloro-4-[5-(4-ethyl-4-pyridin-2-ylpiperidin-1-yl)pyrazin-2-yl]sulfanylpyridin-2-amine?
The InChIKey is ZFWGGLLXNBDQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6S/c1-2-21(16-5-3-4-9-24-16)7-11-28(12-8-21)17-13-27-18(14-26-17)29-15-6-10-25-20(23)19(15)22/h3-6,9-10,13-14H,2,7-8,11-12H2,1H3,(H2,23,25).
What are the key properties of 3-chloro-4-[5-(4-ethyl-4-pyridin-2-ylpiperidin-1-yl)pyrazin-2-yl]sulfanylpyridin-2-amine?
3-chloro-4-[5-(4-ethyl-4-pyridin-2-ylpiperidin-1-yl)pyrazin-2-yl]sulfanylpyridin-2-amine has a molecular weight of 426.98 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[5-(4-ethyl-4-pyridin-2-ylpiperidin-1-yl)pyrazin-2-yl]sulfanylpyridin-2-amine is sourced from PubChem (CID 135194198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).