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

C29H20N8O — CID 154604568

IUPAC3-amino-5-(3-cyanophenyl)-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-6-quinolin-6-ylpyrazine-2-carboxamide
SMILESC[C@H](NC(=O)c1nc(-c2ccc3ncccc3c2)c(-c2cccc(C#N)c2)nc1N)c1cccc(C#N)n1
InChIInChI=1S/C29H20N8O/c1-17(23-9-3-8-22(16-31)35-23)34-29(38)27-28(32)37-26(20-6-2-5-18(13-20)15-30)25(36-27)21-10-11-24-19(14-21)7-4-12-33-24/h2-14,17H,1H3,(H2,32,37)(H,34,38)/t17-/m0/s1
InChIKeyFONHMBCXXCUTIF-KRWDZBQOSA-N
MW496.53 g/mol
LogP4.57
Rot. Bonds5

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

3-amino-5-(3-cyanophenyl)-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-6-quinolin-6-ylpyrazine-2-carboxamide (PubChem CID 154604568) has the molecular formula C29H20N8O and a molecular weight of 496.53 g/mol. Its IUPAC name is 3-amino-5-(3-cyanophenyl)-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-6-quinolin-6-ylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-(3-cyanophenyl)-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-6-quinolin-6-ylpyrazine-2-carboxamide
PubChem CID154604568
Molecular FormulaC29H20N8O
Molecular Weight496.53 g/mol
Exact Mass496.18
IUPAC Name3-amino-5-(3-cyanophenyl)-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-6-quinolin-6-ylpyrazine-2-carboxamide
SMILESC[C@H](NC(=O)c1nc(-c2ccc3ncccc3c2)c(-c2cccc(C#N)c2)nc1N)c1cccc(C#N)n1
InChIInChI=1S/C29H20N8O/c1-17(23-9-3-8-22(16-31)35-23)34-29(38)27-28(32)37-26(20-6-2-5-18(13-20)15-30)25(36-27)21-10-11-24-19(14-21)7-4-12-33-24/h2-14,17H,1H3,(H2,32,37)(H,34,38)/t17-/m0/s1
InChIKeyFONHMBCXXCUTIF-KRWDZBQOSA-N
XLogP4.57
TPSA154.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(3-cyanophenyl)-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-6-quinolin-6-ylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-5-(3-cyanophenyl)-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-6-quinolin-6-ylpyrazine-2-carboxamide (CID 154604568) is 3-amino-5-(3-cyanophenyl)-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-6-quinolin-6-ylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-5-(3-cyanophenyl)-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-6-quinolin-6-ylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-5-(3-cyanophenyl)-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-6-quinolin-6-ylpyrazine-2-carboxamide is C[C@H](NC(=O)c1nc(-c2ccc3ncccc3c2)c(-c2cccc(C#N)c2)nc1N)c1cccc(C#N)n1.
What is the InChIKey of 3-amino-5-(3-cyanophenyl)-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-6-quinolin-6-ylpyrazine-2-carboxamide?
The InChIKey is FONHMBCXXCUTIF-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H20N8O/c1-17(23-9-3-8-22(16-31)35-23)34-29(38)27-28(32)37-26(20-6-2-5-18(13-20)15-30)25(36-27)21-10-11-24-19(14-21)7-4-12-33-24/h2-14,17H,1H3,(H2,32,37)(H,34,38)/t17-/m0/s1.
What are the key properties of 3-amino-5-(3-cyanophenyl)-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-6-quinolin-6-ylpyrazine-2-carboxamide?
3-amino-5-(3-cyanophenyl)-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-6-quinolin-6-ylpyrazine-2-carboxamide has a molecular weight of 496.53 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(3-cyanophenyl)-N-[(1S)-1-(6-cyano-2-pyridinyl)ethyl]-6-quinolin-6-ylpyrazine-2-carboxamide is sourced from PubChem (CID 154604568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).