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

C28H20ClN7O — CID 154604570

IUPAC3-amino-6-(8-chloroquinolin-6-yl)-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenylpyrazine-2-carboxamide
SMILESC[C@H](NC(=O)c1nc(-c2cc(Cl)c3ncccc3c2)c(-c2ccccc2)nc1N)c1cccc(C#N)n1
InChIInChI=1S/C28H20ClN7O/c1-16(22-11-5-10-20(15-30)34-22)33-28(37)26-27(31)36-24(17-7-3-2-4-8-17)25(35-26)19-13-18-9-6-12-32-23(18)21(29)14-19/h2-14,16H,1H3,(H2,31,36)(H,33,37)/t16-/m0/s1
InChIKeyNVUXJKIYOBBZKI-INIZCTEOSA-N
MW505.97 g/mol
LogP5.35
Rot. Bonds5

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

3-amino-6-(8-chloroquinolin-6-yl)-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenylpyrazine-2-carboxamide (PubChem CID 154604570) has the molecular formula C28H20ClN7O and a molecular weight of 505.97 g/mol. Its IUPAC name is 3-amino-6-(8-chloroquinolin-6-yl)-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-(8-chloroquinolin-6-yl)-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenylpyrazine-2-carboxamide
PubChem CID154604570
Molecular FormulaC28H20ClN7O
Molecular Weight505.97 g/mol
Exact Mass505.14
IUPAC Name3-amino-6-(8-chloroquinolin-6-yl)-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenylpyrazine-2-carboxamide
SMILESC[C@H](NC(=O)c1nc(-c2cc(Cl)c3ncccc3c2)c(-c2ccccc2)nc1N)c1cccc(C#N)n1
InChIInChI=1S/C28H20ClN7O/c1-16(22-11-5-10-20(15-30)34-22)33-28(37)26-27(31)36-24(17-7-3-2-4-8-17)25(35-26)19-13-18-9-6-12-32-23(18)21(29)14-19/h2-14,16H,1H3,(H2,31,36)(H,33,37)/t16-/m0/s1
InChIKeyNVUXJKIYOBBZKI-INIZCTEOSA-N
XLogP5.35
TPSA130.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.97
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(8-chloroquinolin-6-yl)-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-(8-chloroquinolin-6-yl)-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenylpyrazine-2-carboxamide (CID 154604570) is 3-amino-6-(8-chloroquinolin-6-yl)-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-(8-chloroquinolin-6-yl)-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-(8-chloroquinolin-6-yl)-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenylpyrazine-2-carboxamide is C[C@H](NC(=O)c1nc(-c2cc(Cl)c3ncccc3c2)c(-c2ccccc2)nc1N)c1cccc(C#N)n1.
What is the InChIKey of 3-amino-6-(8-chloroquinolin-6-yl)-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenylpyrazine-2-carboxamide?
The InChIKey is NVUXJKIYOBBZKI-INIZCTEOSA-N. The full InChI is InChI=1S/C28H20ClN7O/c1-16(22-11-5-10-20(15-30)34-22)33-28(37)26-27(31)36-24(17-7-3-2-4-8-17)25(35-26)19-13-18-9-6-12-32-23(18)21(29)14-19/h2-14,16H,1H3,(H2,31,36)(H,33,37)/t16-/m0/s1.
What are the key properties of 3-amino-6-(8-chloroquinolin-6-yl)-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenylpyrazine-2-carboxamide?
3-amino-6-(8-chloroquinolin-6-yl)-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenylpyrazine-2-carboxamide has a molecular weight of 505.97 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(8-chloroquinolin-6-yl)-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenylpyrazine-2-carboxamide is sourced from PubChem (CID 154604570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).