6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxan-4-ylamino)pyrazine-2-carbonitrile

C23H20ClN7O — CID 137431061

IUPAC6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxan-4-ylamino)pyrazine-2-carbonitrile
SMILESCn1ccc(-c2nc(NC3CCOCC3)c(C#N)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C23H20ClN7O/c1-31-8-4-18(30-31)22-21(15-11-14-3-2-7-26-20(14)17(24)12-15)28-19(13-25)23(29-22)27-16-5-9-32-10-6-16/h2-4,7-8,11-12,16H,5-6,9-10H2,1H3,(H,27,29)
InChIKeyXCOPQYFCMPCZEK-UHFFFAOYSA-N
MW445.91 g/mol
LogP4.21
Rot. Bonds4

About 6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxan-4-ylamino)pyrazine-2-carbonitrile

6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxan-4-ylamino)pyrazine-2-carbonitrile (PubChem CID 137431061) has the molecular formula C23H20ClN7O and a molecular weight of 445.91 g/mol. Its IUPAC name is 6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxan-4-ylamino)pyrazine-2-carbonitrile.

Molecular Properties

Compound Name6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxan-4-ylamino)pyrazine-2-carbonitrile
PubChem CID137431061
Molecular FormulaC23H20ClN7O
Molecular Weight445.91 g/mol
Exact Mass445.14
IUPAC Name6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxan-4-ylamino)pyrazine-2-carbonitrile
SMILESCn1ccc(-c2nc(NC3CCOCC3)c(C#N)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C23H20ClN7O/c1-31-8-4-18(30-31)22-21(15-11-14-3-2-7-26-20(14)17(24)12-15)28-19(13-25)23(29-22)27-16-5-9-32-10-6-16/h2-4,7-8,11-12,16H,5-6,9-10H2,1H3,(H,27,29)
InChIKeyXCOPQYFCMPCZEK-UHFFFAOYSA-N
XLogP4.21
TPSA101.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxan-4-ylamino)pyrazine-2-carbonitrile?
The IUPAC name of 6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxan-4-ylamino)pyrazine-2-carbonitrile (CID 137431061) is 6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxan-4-ylamino)pyrazine-2-carbonitrile.
What is the SMILES notation for 6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxan-4-ylamino)pyrazine-2-carbonitrile?
The canonical SMILES for 6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxan-4-ylamino)pyrazine-2-carbonitrile is Cn1ccc(-c2nc(NC3CCOCC3)c(C#N)nc2-c2cc(Cl)c3ncccc3c2)n1.
What is the InChIKey of 6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxan-4-ylamino)pyrazine-2-carbonitrile?
The InChIKey is XCOPQYFCMPCZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN7O/c1-31-8-4-18(30-31)22-21(15-11-14-3-2-7-26-20(14)17(24)12-15)28-19(13-25)23(29-22)27-16-5-9-32-10-6-16/h2-4,7-8,11-12,16H,5-6,9-10H2,1H3,(H,27,29).
What are the key properties of 6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxan-4-ylamino)pyrazine-2-carbonitrile?
6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxan-4-ylamino)pyrazine-2-carbonitrile has a molecular weight of 445.91 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxan-4-ylamino)pyrazine-2-carbonitrile is sourced from PubChem (CID 137431061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).