6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxolan-3-ylmethylamino)pyrazine-2-carbonitrile

C23H20ClN7O — CID 137431057

IUPAC6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxolan-3-ylmethylamino)pyrazine-2-carbonitrile
SMILESCn1ccc(-c2nc(NCC3CCOC3)c(C#N)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C23H20ClN7O/c1-31-7-4-18(30-31)22-21(16-9-15-3-2-6-26-20(15)17(24)10-16)28-19(11-25)23(29-22)27-12-14-5-8-32-13-14/h2-4,6-7,9-10,14H,5,8,12-13H2,1H3,(H,27,29)
InChIKeyNAYPCGLZKMZRFT-UHFFFAOYSA-N
MW445.91 g/mol
LogP4.07
Rot. Bonds5

About 6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxolan-3-ylmethylamino)pyrazine-2-carbonitrile

6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxolan-3-ylmethylamino)pyrazine-2-carbonitrile (PubChem CID 137431057) 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-(oxolan-3-ylmethylamino)pyrazine-2-carbonitrile.

Molecular Properties

Compound Name6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxolan-3-ylmethylamino)pyrazine-2-carbonitrile
PubChem CID137431057
Molecular FormulaC23H20ClN7O
Molecular Weight445.91 g/mol
Exact Mass445.14
IUPAC Name6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxolan-3-ylmethylamino)pyrazine-2-carbonitrile
SMILESCn1ccc(-c2nc(NCC3CCOC3)c(C#N)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C23H20ClN7O/c1-31-7-4-18(30-31)22-21(16-9-15-3-2-6-26-20(15)17(24)10-16)28-19(11-25)23(29-22)27-12-14-5-8-32-13-14/h2-4,6-7,9-10,14H,5,8,12-13H2,1H3,(H,27,29)
InChIKeyNAYPCGLZKMZRFT-UHFFFAOYSA-N
XLogP4.07
TPSA101.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 54.07
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-(oxolan-3-ylmethylamino)pyrazine-2-carbonitrile?
The IUPAC name of 6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxolan-3-ylmethylamino)pyrazine-2-carbonitrile (CID 137431057) is 6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxolan-3-ylmethylamino)pyrazine-2-carbonitrile.
What is the SMILES notation for 6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxolan-3-ylmethylamino)pyrazine-2-carbonitrile?
The canonical SMILES for 6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxolan-3-ylmethylamino)pyrazine-2-carbonitrile is Cn1ccc(-c2nc(NCC3CCOC3)c(C#N)nc2-c2cc(Cl)c3ncccc3c2)n1.
What is the InChIKey of 6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxolan-3-ylmethylamino)pyrazine-2-carbonitrile?
The InChIKey is NAYPCGLZKMZRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN7O/c1-31-7-4-18(30-31)22-21(16-9-15-3-2-6-26-20(15)17(24)10-16)28-19(11-25)23(29-22)27-12-14-5-8-32-13-14/h2-4,6-7,9-10,14H,5,8,12-13H2,1H3,(H,27,29).
What are the key properties of 6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxolan-3-ylmethylamino)pyrazine-2-carbonitrile?
6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(oxolan-3-ylmethylamino)pyrazine-2-carbonitrile has a molecular weight of 445.91 g/mol, XLogP of 4.07, 5 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-(oxolan-3-ylmethylamino)pyrazine-2-carbonitrile is sourced from PubChem (CID 137431057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).