3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide

C26H20ClN9O — CID 154604614

IUPAC3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide
SMILESCC(NC(=O)c1nc(-c2cc(Cl)c3ncccc3c2)c(-c2ccn(C)n2)nc1N)c1cccc(C#N)n1
InChIInChI=1S/C26H20ClN9O/c1-14(19-7-3-6-17(13-28)32-19)31-26(37)24-25(29)34-23(20-8-10-36(2)35-20)22(33-24)16-11-15-5-4-9-30-21(15)18(27)12-16/h3-12,14H,1-2H3,(H2,29,34)(H,31,37)
InChIKeyQNEZJBCKGZEKHO-UHFFFAOYSA-N
MW509.96 g/mol
LogP4.09
Rot. Bonds5

About 3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide

3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide (PubChem CID 154604614) has the molecular formula C26H20ClN9O and a molecular weight of 509.96 g/mol. Its IUPAC name is 3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide
PubChem CID154604614
Molecular FormulaC26H20ClN9O
Molecular Weight509.96 g/mol
Exact Mass509.15
IUPAC Name3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide
SMILESCC(NC(=O)c1nc(-c2cc(Cl)c3ncccc3c2)c(-c2ccn(C)n2)nc1N)c1cccc(C#N)n1
InChIInChI=1S/C26H20ClN9O/c1-14(19-7-3-6-17(13-28)32-19)31-26(37)24-25(29)34-23(20-8-10-36(2)35-20)22(33-24)16-11-15-5-4-9-30-21(15)18(27)12-16/h3-12,14H,1-2H3,(H2,29,34)(H,31,37)
InChIKeyQNEZJBCKGZEKHO-UHFFFAOYSA-N
XLogP4.09
TPSA148.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.96
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide (CID 154604614) is 3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide is CC(NC(=O)c1nc(-c2cc(Cl)c3ncccc3c2)c(-c2ccn(C)n2)nc1N)c1cccc(C#N)n1.
What is the InChIKey of 3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide?
The InChIKey is QNEZJBCKGZEKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN9O/c1-14(19-7-3-6-17(13-28)32-19)31-26(37)24-25(29)34-23(20-8-10-36(2)35-20)22(33-24)16-11-15-5-4-9-30-21(15)18(27)12-16/h3-12,14H,1-2H3,(H2,29,34)(H,31,37).
What are the key properties of 3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide?
3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide has a molecular weight of 509.96 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 154604614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).