3-amino-6-(8-chloroquinolin-6-yl)-N-[(1-methylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide

C25H27ClN8O — CID 137430355

IUPAC3-amino-6-(8-chloroquinolin-6-yl)-N-[(1-methylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide
SMILESCN1CCC(CNC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)CC1
InChIInChI=1S/C25H27ClN8O/c1-33-9-5-15(6-10-33)14-29-25(35)23-24(27)31-22(19-7-11-34(2)32-19)21(30-23)17-12-16-4-3-8-28-20(16)18(26)13-17/h3-4,7-8,11-13,15H,5-6,9-10,14H2,1-2H3,(H2,27,31)(H,29,35)
InChIKeyBSKSHHMESGLING-UHFFFAOYSA-N
MW491.00 g/mol
LogP3.40
Rot. Bonds5

About 3-amino-6-(8-chloroquinolin-6-yl)-N-[(1-methylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide

3-amino-6-(8-chloroquinolin-6-yl)-N-[(1-methylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide (PubChem CID 137430355) has the molecular formula C25H27ClN8O and a molecular weight of 491.00 g/mol. Its IUPAC name is 3-amino-6-(8-chloroquinolin-6-yl)-N-[(1-methylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-(8-chloroquinolin-6-yl)-N-[(1-methylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide
PubChem CID137430355
Molecular FormulaC25H27ClN8O
Molecular Weight491.00 g/mol
Exact Mass490.20
IUPAC Name3-amino-6-(8-chloroquinolin-6-yl)-N-[(1-methylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide
SMILESCN1CCC(CNC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)CC1
InChIInChI=1S/C25H27ClN8O/c1-33-9-5-15(6-10-33)14-29-25(35)23-24(27)31-22(19-7-11-34(2)32-19)21(30-23)17-12-16-4-3-8-28-20(16)18(26)13-17/h3-4,7-8,11-13,15H,5-6,9-10,14H2,1-2H3,(H2,27,31)(H,29,35)
InChIKeyBSKSHHMESGLING-UHFFFAOYSA-N
XLogP3.40
TPSA114.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.00
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(8-chloroquinolin-6-yl)-N-[(1-methylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-(8-chloroquinolin-6-yl)-N-[(1-methylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide (CID 137430355) is 3-amino-6-(8-chloroquinolin-6-yl)-N-[(1-methylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-(8-chloroquinolin-6-yl)-N-[(1-methylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-(8-chloroquinolin-6-yl)-N-[(1-methylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide is CN1CCC(CNC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)CC1.
What is the InChIKey of 3-amino-6-(8-chloroquinolin-6-yl)-N-[(1-methylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide?
The InChIKey is BSKSHHMESGLING-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN8O/c1-33-9-5-15(6-10-33)14-29-25(35)23-24(27)31-22(19-7-11-34(2)32-19)21(30-23)17-12-16-4-3-8-28-20(16)18(26)13-17/h3-4,7-8,11-13,15H,5-6,9-10,14H2,1-2H3,(H2,27,31)(H,29,35).
What are the key properties of 3-amino-6-(8-chloroquinolin-6-yl)-N-[(1-methylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide?
3-amino-6-(8-chloroquinolin-6-yl)-N-[(1-methylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide has a molecular weight of 491.00 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(8-chloroquinolin-6-yl)-N-[(1-methylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 137430355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).