6-(8-chloroquinolin-6-yl)-3-[2-(3-methyl-1,3-oxazinan-6-yl)ethylamino]-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile

C25H25ClN8O — CID 137430967

IUPAC6-(8-chloroquinolin-6-yl)-3-[2-(3-methyl-1,3-oxazinan-6-yl)ethylamino]-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile
SMILESCN1CCC(CCNc2nc(-c3ccn(C)n3)c(-c3cc(Cl)c4ncccc4c3)nc2C#N)OC1
InChIInChI=1S/C25H25ClN8O/c1-33-10-6-18(35-15-33)5-9-29-25-21(14-27)30-23(24(31-25)20-7-11-34(2)32-20)17-12-16-4-3-8-28-22(16)19(26)13-17/h3-4,7-8,11-13,18H,5-6,9-10,15H2,1-2H3,(H,29,31)
InChIKeyJTMKEAKJQOZCLB-UHFFFAOYSA-N
MW488.98 g/mol
LogP4.10
Rot. Bonds6

About 6-(8-chloroquinolin-6-yl)-3-[2-(3-methyl-1,3-oxazinan-6-yl)ethylamino]-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile

6-(8-chloroquinolin-6-yl)-3-[2-(3-methyl-1,3-oxazinan-6-yl)ethylamino]-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile (PubChem CID 137430967) has the molecular formula C25H25ClN8O and a molecular weight of 488.98 g/mol. Its IUPAC name is 6-(8-chloroquinolin-6-yl)-3-[2-(3-methyl-1,3-oxazinan-6-yl)ethylamino]-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile.

Molecular Properties

Compound Name6-(8-chloroquinolin-6-yl)-3-[2-(3-methyl-1,3-oxazinan-6-yl)ethylamino]-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile
PubChem CID137430967
Molecular FormulaC25H25ClN8O
Molecular Weight488.98 g/mol
Exact Mass488.18
IUPAC Name6-(8-chloroquinolin-6-yl)-3-[2-(3-methyl-1,3-oxazinan-6-yl)ethylamino]-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile
SMILESCN1CCC(CCNc2nc(-c3ccn(C)n3)c(-c3cc(Cl)c4ncccc4c3)nc2C#N)OC1
InChIInChI=1S/C25H25ClN8O/c1-33-10-6-18(35-15-33)5-9-29-25-21(14-27)30-23(24(31-25)20-7-11-34(2)32-20)17-12-16-4-3-8-28-22(16)19(26)13-17/h3-4,7-8,11-13,18H,5-6,9-10,15H2,1-2H3,(H,29,31)
InChIKeyJTMKEAKJQOZCLB-UHFFFAOYSA-N
XLogP4.10
TPSA104.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.98
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(8-chloroquinolin-6-yl)-3-[2-(3-methyl-1,3-oxazinan-6-yl)ethylamino]-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile?
The IUPAC name of 6-(8-chloroquinolin-6-yl)-3-[2-(3-methyl-1,3-oxazinan-6-yl)ethylamino]-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile (CID 137430967) is 6-(8-chloroquinolin-6-yl)-3-[2-(3-methyl-1,3-oxazinan-6-yl)ethylamino]-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile.
What is the SMILES notation for 6-(8-chloroquinolin-6-yl)-3-[2-(3-methyl-1,3-oxazinan-6-yl)ethylamino]-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile?
The canonical SMILES for 6-(8-chloroquinolin-6-yl)-3-[2-(3-methyl-1,3-oxazinan-6-yl)ethylamino]-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile is CN1CCC(CCNc2nc(-c3ccn(C)n3)c(-c3cc(Cl)c4ncccc4c3)nc2C#N)OC1.
What is the InChIKey of 6-(8-chloroquinolin-6-yl)-3-[2-(3-methyl-1,3-oxazinan-6-yl)ethylamino]-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile?
The InChIKey is JTMKEAKJQOZCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN8O/c1-33-10-6-18(35-15-33)5-9-29-25-21(14-27)30-23(24(31-25)20-7-11-34(2)32-20)17-12-16-4-3-8-28-22(16)19(26)13-17/h3-4,7-8,11-13,18H,5-6,9-10,15H2,1-2H3,(H,29,31).
What are the key properties of 6-(8-chloroquinolin-6-yl)-3-[2-(3-methyl-1,3-oxazinan-6-yl)ethylamino]-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile?
6-(8-chloroquinolin-6-yl)-3-[2-(3-methyl-1,3-oxazinan-6-yl)ethylamino]-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile has a molecular weight of 488.98 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(8-chloroquinolin-6-yl)-3-[2-(3-methyl-1,3-oxazinan-6-yl)ethylamino]-5-(1-methylpyrazol-3-yl)pyrazine-2-carbonitrile is sourced from PubChem (CID 137430967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).