3-[2-(azetidin-1-yl)ethylsulfanyl]-5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)pyrazin-2-amine

C22H22ClN7S — CID 137431251

IUPAC3-[2-(azetidin-1-yl)ethylsulfanyl]-5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)pyrazin-2-amine
SMILESCn1ccc(-c2nc(N)c(SCCN3CCC3)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C22H22ClN7S/c1-29-9-5-17(28-29)20-19(15-12-14-4-2-6-25-18(14)16(23)13-15)27-22(21(24)26-20)31-11-10-30-7-3-8-30/h2,4-6,9,12-13H,3,7-8,10-11H2,1H3,(H2,24,26)
InChIKeyIHBNXZGHYVRNHY-UHFFFAOYSA-N
MW451.99 g/mol
LogP4.13
Rot. Bonds6

About 3-[2-(azetidin-1-yl)ethylsulfanyl]-5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)pyrazin-2-amine

3-[2-(azetidin-1-yl)ethylsulfanyl]-5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)pyrazin-2-amine (PubChem CID 137431251) has the molecular formula C22H22ClN7S and a molecular weight of 451.99 g/mol. Its IUPAC name is 3-[2-(azetidin-1-yl)ethylsulfanyl]-5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)pyrazin-2-amine.

Molecular Properties

Compound Name3-[2-(azetidin-1-yl)ethylsulfanyl]-5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)pyrazin-2-amine
PubChem CID137431251
Molecular FormulaC22H22ClN7S
Molecular Weight451.99 g/mol
Exact Mass451.13
IUPAC Name3-[2-(azetidin-1-yl)ethylsulfanyl]-5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)pyrazin-2-amine
SMILESCn1ccc(-c2nc(N)c(SCCN3CCC3)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C22H22ClN7S/c1-29-9-5-17(28-29)20-19(15-12-14-4-2-6-25-18(14)16(23)13-15)27-22(21(24)26-20)31-11-10-30-7-3-8-30/h2,4-6,9,12-13H,3,7-8,10-11H2,1H3,(H2,24,26)
InChIKeyIHBNXZGHYVRNHY-UHFFFAOYSA-N
XLogP4.13
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.99
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(azetidin-1-yl)ethylsulfanyl]-5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)pyrazin-2-amine?
The IUPAC name of 3-[2-(azetidin-1-yl)ethylsulfanyl]-5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)pyrazin-2-amine (CID 137431251) is 3-[2-(azetidin-1-yl)ethylsulfanyl]-5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)pyrazin-2-amine.
What is the SMILES notation for 3-[2-(azetidin-1-yl)ethylsulfanyl]-5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)pyrazin-2-amine?
The canonical SMILES for 3-[2-(azetidin-1-yl)ethylsulfanyl]-5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)pyrazin-2-amine is Cn1ccc(-c2nc(N)c(SCCN3CCC3)nc2-c2cc(Cl)c3ncccc3c2)n1.
What is the InChIKey of 3-[2-(azetidin-1-yl)ethylsulfanyl]-5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)pyrazin-2-amine?
The InChIKey is IHBNXZGHYVRNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7S/c1-29-9-5-17(28-29)20-19(15-12-14-4-2-6-25-18(14)16(23)13-15)27-22(21(24)26-20)31-11-10-30-7-3-8-30/h2,4-6,9,12-13H,3,7-8,10-11H2,1H3,(H2,24,26).
What are the key properties of 3-[2-(azetidin-1-yl)ethylsulfanyl]-5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)pyrazin-2-amine?
3-[2-(azetidin-1-yl)ethylsulfanyl]-5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)pyrazin-2-amine has a molecular weight of 451.99 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azetidin-1-yl)ethylsulfanyl]-5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)pyrazin-2-amine is sourced from PubChem (CID 137431251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).