3-amino-5-phenyl-N-(1-phenylethyl)-6-quinolin-6-ylpyrazine-2-carboxamide;3-amino-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxylic acid;1-phenylethanamine

C56H48N10O3 — CID 164995746

IUPAC3-amino-5-phenyl-N-(1-phenylethyl)-6-quinolin-6-ylpyrazine-2-carboxamide;3-amino-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxylic acid;1-phenylethanamine
SMILESCC(N)c1ccccc1.CC(NC(=O)c1nc(-c2ccc3ncccc3c2)c(-c2ccccc2)nc1N)c1ccccc1.Nc1nc(-c2ccccc2)c(-c2ccc3ncccc3c2)nc1C(=O)O
InChIInChI=1S/C28H23N5O.C20H14N4O2.C8H11N/c1-18(19-9-4-2-5-10-19)31-28(34)26-27(29)33-24(20-11-6-3-7-12-20)25(32-26)22-14-15-23-21(17-22)13-8-16-30-23;21-19-18(20(25)26)23-17(16(24-19)12-5-2-1-3-6-12)14-8-9-15-13(11-14)7-4-10-22-15;1-7(9)8-5-3-2-4-6-8/h2-18H,1H3,(H2,29,33)(H,31,34);1-11H,(H2,21,24)(H,25,26);2-7H,9H2,1H3
InChIKeyHNMPFROHMYDVNX-UHFFFAOYSA-N
MW909.07 g/mol
LogP10.78
Rot. Bonds9

About 3-amino-5-phenyl-N-(1-phenylethyl)-6-quinolin-6-ylpyrazine-2-carboxamide;3-amino-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxylic acid;1-phenylethanamine

3-amino-5-phenyl-N-(1-phenylethyl)-6-quinolin-6-ylpyrazine-2-carboxamide;3-amino-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxylic acid;1-phenylethanamine (PubChem CID 164995746) has the molecular formula C56H48N10O3 and a molecular weight of 909.07 g/mol. Its IUPAC name is 3-amino-5-phenyl-N-(1-phenylethyl)-6-quinolin-6-ylpyrazine-2-carboxamide;3-amino-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxylic acid;1-phenylethanamine.

Molecular Properties

Compound Name3-amino-5-phenyl-N-(1-phenylethyl)-6-quinolin-6-ylpyrazine-2-carboxamide;3-amino-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxylic acid;1-phenylethanamine
PubChem CID164995746
Molecular FormulaC56H48N10O3
Molecular Weight909.07 g/mol
Exact Mass908.39
IUPAC Name3-amino-5-phenyl-N-(1-phenylethyl)-6-quinolin-6-ylpyrazine-2-carboxamide;3-amino-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxylic acid;1-phenylethanamine
SMILESCC(N)c1ccccc1.CC(NC(=O)c1nc(-c2ccc3ncccc3c2)c(-c2ccccc2)nc1N)c1ccccc1.Nc1nc(-c2ccccc2)c(-c2ccc3ncccc3c2)nc1C(=O)O
InChIInChI=1S/C28H23N5O.C20H14N4O2.C8H11N/c1-18(19-9-4-2-5-10-19)31-28(34)26-27(29)33-24(20-11-6-3-7-12-20)25(32-26)22-14-15-23-21(17-22)13-8-16-30-23;21-19-18(20(25)26)23-17(16(24-19)12-5-2-1-3-6-12)14-8-9-15-13(11-14)7-4-10-22-15;1-7(9)8-5-3-2-4-6-8/h2-18H,1H3,(H2,29,33)(H,31,34);1-11H,(H2,21,24)(H,25,26);2-7H,9H2,1H3
InChIKeyHNMPFROHMYDVNX-UHFFFAOYSA-N
XLogP10.78
TPSA221.80 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.07
LogP ≤ 510.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-phenyl-N-(1-phenylethyl)-6-quinolin-6-ylpyrazine-2-carboxamide;3-amino-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxylic acid;1-phenylethanamine?
The IUPAC name of 3-amino-5-phenyl-N-(1-phenylethyl)-6-quinolin-6-ylpyrazine-2-carboxamide;3-amino-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxylic acid;1-phenylethanamine (CID 164995746) is 3-amino-5-phenyl-N-(1-phenylethyl)-6-quinolin-6-ylpyrazine-2-carboxamide;3-amino-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxylic acid;1-phenylethanamine.
What is the SMILES notation for 3-amino-5-phenyl-N-(1-phenylethyl)-6-quinolin-6-ylpyrazine-2-carboxamide;3-amino-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxylic acid;1-phenylethanamine?
The canonical SMILES for 3-amino-5-phenyl-N-(1-phenylethyl)-6-quinolin-6-ylpyrazine-2-carboxamide;3-amino-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxylic acid;1-phenylethanamine is CC(N)c1ccccc1.CC(NC(=O)c1nc(-c2ccc3ncccc3c2)c(-c2ccccc2)nc1N)c1ccccc1.Nc1nc(-c2ccccc2)c(-c2ccc3ncccc3c2)nc1C(=O)O.
What is the InChIKey of 3-amino-5-phenyl-N-(1-phenylethyl)-6-quinolin-6-ylpyrazine-2-carboxamide;3-amino-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxylic acid;1-phenylethanamine?
The InChIKey is HNMPFROHMYDVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O.C20H14N4O2.C8H11N/c1-18(19-9-4-2-5-10-19)31-28(34)26-27(29)33-24(20-11-6-3-7-12-20)25(32-26)22-14-15-23-21(17-22)13-8-16-30-23;21-19-18(20(25)26)23-17(16(24-19)12-5-2-1-3-6-12)14-8-9-15-13(11-14)7-4-10-22-15;1-7(9)8-5-3-2-4-6-8/h2-18H,1H3,(H2,29,33)(H,31,34);1-11H,(H2,21,24)(H,25,26);2-7H,9H2,1H3.
What are the key properties of 3-amino-5-phenyl-N-(1-phenylethyl)-6-quinolin-6-ylpyrazine-2-carboxamide;3-amino-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxylic acid;1-phenylethanamine?
3-amino-5-phenyl-N-(1-phenylethyl)-6-quinolin-6-ylpyrazine-2-carboxamide;3-amino-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxylic acid;1-phenylethanamine has a molecular weight of 909.07 g/mol, XLogP of 10.78, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-phenyl-N-(1-phenylethyl)-6-quinolin-6-ylpyrazine-2-carboxamide;3-amino-5-phenyl-6-quinolin-6-ylpyrazine-2-carboxylic acid;1-phenylethanamine is sourced from PubChem (CID 164995746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).