3-amino-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide

C28H21N7O — CID 154604487

IUPAC3-amino-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide
SMILESC[C@H](NC(=O)c1nc(-c2ccc3ncccc3c2)c(-c2ccccc2)nc1N)c1cccc(C#N)n1
InChIInChI=1S/C28H21N7O/c1-17(22-11-5-10-21(16-29)33-22)32-28(36)26-27(30)35-24(18-7-3-2-4-8-18)25(34-26)20-12-13-23-19(15-20)9-6-14-31-23/h2-15,17H,1H3,(H2,30,35)(H,32,36)/t17-/m0/s1
InChIKeyYDGJHYOBCCQYSI-KRWDZBQOSA-N
MW471.52 g/mol
LogP4.70
Rot. Bonds5

About 3-amino-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide

3-amino-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide (PubChem CID 154604487) has the molecular formula C28H21N7O and a molecular weight of 471.52 g/mol. Its IUPAC name is 3-amino-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide
PubChem CID154604487
Molecular FormulaC28H21N7O
Molecular Weight471.52 g/mol
Exact Mass471.18
IUPAC Name3-amino-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide
SMILESC[C@H](NC(=O)c1nc(-c2ccc3ncccc3c2)c(-c2ccccc2)nc1N)c1cccc(C#N)n1
InChIInChI=1S/C28H21N7O/c1-17(22-11-5-10-21(16-29)33-22)32-28(36)26-27(30)35-24(18-7-3-2-4-8-18)25(34-26)20-12-13-23-19(15-20)9-6-14-31-23/h2-15,17H,1H3,(H2,30,35)(H,32,36)/t17-/m0/s1
InChIKeyYDGJHYOBCCQYSI-KRWDZBQOSA-N
XLogP4.70
TPSA130.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide (CID 154604487) is 3-amino-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide is C[C@H](NC(=O)c1nc(-c2ccc3ncccc3c2)c(-c2ccccc2)nc1N)c1cccc(C#N)n1.
What is the InChIKey of 3-amino-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide?
The InChIKey is YDGJHYOBCCQYSI-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H21N7O/c1-17(22-11-5-10-21(16-29)33-22)32-28(36)26-27(30)35-24(18-7-3-2-4-8-18)25(34-26)20-12-13-23-19(15-20)9-6-14-31-23/h2-15,17H,1H3,(H2,30,35)(H,32,36)/t17-/m0/s1.
What are the key properties of 3-amino-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide?
3-amino-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide has a molecular weight of 471.52 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxamide is sourced from PubChem (CID 154604487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).