4-(5-acetyl-3,6-diaminopyrazin-2-yl)benzoic acid;4-[5-(4-acetylphenyl)-3-amino-6-(4-aminophenyl)pyrazin-2-yl]benzoic acid;4-[5-(4-acetylphenyl)-3,6-bis(4-aminophenyl)pyrazin-2-yl]benzoic acid;4-[5-(4-acetylphenyl)-3,6-diaminopyrazin-2-yl]benzoic acid;carbon dioxide;(2R)-2-[[5-[4-[[(1R)-1-carboxyethyl]carbamoyl]phenyl]-6-[3-hydroxypropyl(2-methoxyethyl)amino]-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanoic acid;methane

C119H116N22O23 — CID 159970899

About 4-(5-acetyl-3,6-diaminopyrazin-2-yl)benzoic acid;4-[5-(4-acetylphenyl)-3-amino-6-(4-aminophenyl)pyrazin-2-yl]benzoic acid;4-[5-(4-acetylphenyl)-3,6-bis(4-aminophenyl)pyrazin-2-yl]benzoic acid;4-[5-(4-acetylphenyl)-3,6-diaminopyrazin-2-yl]benzoic acid;carbon dioxide;(2R)-2-[[5-[4-[[(1R)-1-carboxyethyl]carbamoyl]phenyl]-6-[3-hydroxypropyl(2-methoxyethyl)amino]-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanoic acid;methane

4-(5-acetyl-3,6-diaminopyrazin-2-yl)benzoic acid;4-[5-(4-acetylphenyl)-3-amino-6-(4-aminophenyl)pyrazin-2-yl]benzoic acid;4-[5-(4-acetylphenyl)-3,6-bis(4-aminophenyl)pyrazin-2-yl]benzoic acid;4-[5-(4-acetylphenyl)-3,6-diaminopyrazin-2-yl]benzoic acid;carbon dioxide;(2R)-2-[[5-[4-[[(1R)-1-carboxyethyl]carbamoyl]phenyl]-6-[3-hydroxypropyl(2-methoxyethyl)amino]-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanoic acid;methane (PubChem CID 159970899) has the molecular formula C119H116N22O23 and a molecular weight of 2222.37 g/mol. Its IUPAC name is 4-(5-acetyl-3,6-diaminopyrazin-2-yl)benzoic acid;4-[5-(4-acetylphenyl)-3-amino-6-(4-aminophenyl)pyrazin-2-yl]benzoic acid;4-[5-(4-acetylphenyl)-3,6-bis(4-aminophenyl)pyrazin-2-yl]benzoic acid;4-[5-(4-acetylphenyl)-3,6-diaminopyrazin-2-yl]benzoic acid;carbon dioxide;(2R)-2-[[5-[4-[[(1R)-1-carboxyethyl]carbamoyl]phenyl]-6-[3-hydroxypropyl(2-methoxyethyl)amino]-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanoic acid;methane.

Molecular Properties

• Compound Name: 4-(5-acetyl-3,6-diaminopyrazin-2-yl)benzoic acid;4-[5-(4-acetylphenyl)-3-amino-6-(4-aminophenyl)pyrazin-2-yl]benzoic acid;4-[5-(4-acetylphenyl)-3,6-bis(4-aminophenyl)pyrazin-2-yl]benzoic acid;4-[5-(4-acetylphenyl)-3,6-diaminopyrazin-2-yl]benzoic acid;carbon dioxide;(2R)-2-[[5-[4-[[(1R)-1-carboxyethyl]carbamoyl]phenyl]-6-[3-hydroxypropyl(2-methoxyethyl)amino]-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanoic acid;methane
• PubChem CID: 159970899
• Molecular Formula: C119H116N22O23
• Molecular Weight: 2222.37 g/mol
• Exact Mass: 2220.86
• IUPAC Name: 4-(5-acetyl-3,6-diaminopyrazin-2-yl)benzoic acid;4-[5-(4-acetylphenyl)-3-amino-6-(4-aminophenyl)pyrazin-2-yl]benzoic acid;4-[5-(4-acetylphenyl)-3,6-bis(4-aminophenyl)pyrazin-2-yl]benzoic acid;4-[5-(4-acetylphenyl)-3,6-diaminopyrazin-2-yl]benzoic acid;carbon dioxide;(2R)-2-[[5-[4-[[(1R)-1-carboxyethyl]carbamoyl]phenyl]-6-[3-hydroxypropyl(2-methoxyethyl)amino]-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanoic acid;methane
• SMILES: C.CC(=O)c1ccc(-c2nc(-c3ccc(N)cc3)c(-c3ccc(C(=O)O)cc3)nc2-c2ccc(N)cc2)cc1.CC(=O)c1ccc(-c2nc(N)c(-c3ccc(C(=O)O)cc3)nc2-c2ccc(N)cc2)cc1.CC(=O)c1ccc(-c2nc(N)c(-c3ccc(C(=O)O)cc3)nc2N)cc1.CC(=O)c1nc(N)c(-c2ccc(C(=O)O)cc2)nc1N.CC[C@@H](NC(=O)c1nc(N(CCCO)CCOC)c(-c2ccc(C(=O)N[C@H](C)C(=O)O)cc2)nc1N1CCOCC1)C(=O)O.O=C=O
• InChI: InChI=1S/C31H24N4O3.C29H40N6O9.C25H20N4O3.C19H16N4O3.C13H12N4O3.CO2.CH4/c1-18(36)19-2-4-20(5-3-19)27-29(22-10-14-25(32)15-11-22)35-28(21-6-8-24(9-7-21)31(37)38)30(34-27)23-12-16-26(33)17-13-23;1-4-21(29(41)42)31-27(38)23-25(35-12-16-44-17-13-35)32-22(24(33-23)34(10-5-14-36)11-15-43-3)19-6-8-20(9-7-19)26(37)30-18(2)28(39)40;1-14(30)15-2-4-16(5-3-15)22-21(17-10-12-20(26)13-11-17)28-23(24(27)29-22)18-6-8-19(9-7-18)25(31)32;1-10(24)11-2-4-12(5-3-11)15-17(20)23-16(18(21)22-15)13-6-8-14(9-7-13)19(25)26;1-6(18)9-11(14)17-10(12(15)16-9)7-2-4-8(5-3-7)13(19)20;2-1-3;/h2-17H,32-33H2,1H3,(H,37,38);6-9,18,21,36H,4-5,10-17H2,1-3H3,(H,30,37)(H,31,38)(H,39,40)(H,41,42);2-13H,26H2,1H3,(H2,27,29)(H,31,32);2-9H,1H3,(H2,20,23)(H2,21,22)(H,25,26);2-5H,1H3,(H2,14,17)(H2,15,16)(H,19,20);;1H4/t;18-,21-;;;;;/m.1...../s1
• InChIKey: OENNJLNWTDIGBE-NCSTWPQQSA-N
• XLogP: 15.50
• TPSA: 766.65 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 37
• Rotatable Bonds: 34
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2222.37
LogP ≤ 5	15.50
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(5-acetyl-3,6-diaminopyrazin-2-yl)benzoic acid;4-[5-(4-acetylphenyl)-3-amino-6-(4-aminophenyl)pyrazin-2-yl]benzoic acid;4-[5-(4-acetylphenyl)-3,6-bis(4-aminophenyl)pyrazin-2-yl]benzoic acid;4-[5-(4-acetylphenyl)-3,6-diaminopyrazin-2-yl]benzoic acid;carbon dioxide;(2R)-2-[[5-[4-[[(1R)-1-carboxyethyl]carbamoyl]phenyl]-6-[3-hydroxypropyl(2-methoxyethyl)amino]-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanoic acid;methane?

The IUPAC name of 4-(5-acetyl-3,6-diaminopyrazin-2-yl)benzoic acid;4-[5-(4-acetylphenyl)-3-amino-6-(4-aminophenyl)pyrazin-2-yl]benzoic acid;4-[5-(4-acetylphenyl)-3,6-bis(4-aminophenyl)pyrazin-2-yl]benzoic acid;4-[5-(4-acetylphenyl)-3,6-diaminopyrazin-2-yl]benzoic acid;carbon dioxide;(2R)-2-[[5-[4-[[(1R)-1-carboxyethyl]carbamoyl]phenyl]-6-[3-hydroxypropyl(2-methoxyethyl)amino]-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanoic acid;methane (CID 159970899) is 4-(5-acetyl-3,6-diaminopyrazin-2-yl)benzoic acid;4-[5-(4-acetylphenyl)-3-amino-6-(4-aminophenyl)pyrazin-2-yl]benzoic acid;4-[5-(4-acetylphenyl)-3,6-bis(4-aminophenyl)pyrazin-2-yl]benzoic acid;4-[5-(4-acetylphenyl)-3,6-diaminopyrazin-2-yl]benzoic acid;carbon dioxide;(2R)-2-[[5-[4-[[(1R)-1-carboxyethyl]carbamoyl]phenyl]-6-[3-hydroxypropyl(2-methoxyethyl)amino]-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanoic acid;methane.

What is the SMILES notation for 4-(5-acetyl-3,6-diaminopyrazin-2-yl)benzoic acid;4-[5-(4-acetylphenyl)-3-amino-6-(4-aminophenyl)pyrazin-2-yl]benzoic acid;4-[5-(4-acetylphenyl)-3,6-bis(4-aminophenyl)pyrazin-2-yl]benzoic acid;4-[5-(4-acetylphenyl)-3,6-diaminopyrazin-2-yl]benzoic acid;carbon dioxide;(2R)-2-[[5-[4-[[(1R)-1-carboxyethyl]carbamoyl]phenyl]-6-[3-hydroxypropyl(2-methoxyethyl)amino]-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanoic acid;methane?

The canonical SMILES for 4-(5-acetyl-3,6-diaminopyrazin-2-yl)benzoic acid;4-[5-(4-acetylphenyl)-3-amino-6-(4-aminophenyl)pyrazin-2-yl]benzoic acid;4-[5-(4-acetylphenyl)-3,6-bis(4-aminophenyl)pyrazin-2-yl]benzoic acid;4-[5-(4-acetylphenyl)-3,6-diaminopyrazin-2-yl]benzoic acid;carbon dioxide;(2R)-2-[[5-[4-[[(1R)-1-carboxyethyl]carbamoyl]phenyl]-6-[3-hydroxypropyl(2-methoxyethyl)amino]-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanoic acid;methane is C.CC(=O)c1ccc(-c2nc(-c3ccc(N)cc3)c(-c3ccc(C(=O)O)cc3)nc2-c2ccc(N)cc2)cc1.CC(=O)c1ccc(-c2nc(N)c(-c3ccc(C(=O)O)cc3)nc2-c2ccc(N)cc2)cc1.CC(=O)c1ccc(-c2nc(N)c(-c3ccc(C(=O)O)cc3)nc2N)cc1.CC(=O)c1nc(N)c(-c2ccc(C(=O)O)cc2)nc1N.CC[C@@H](NC(=O)c1nc(N(CCCO)CCOC)c(-c2ccc(C(=O)N[C@H](C)C(=O)O)cc2)nc1N1CCOCC1)C(=O)O.O=C=O.

What is the InChIKey of 4-(5-acetyl-3,6-diaminopyrazin-2-yl)benzoic acid;4-[5-(4-acetylphenyl)-3-amino-6-(4-aminophenyl)pyrazin-2-yl]benzoic acid;4-[5-(4-acetylphenyl)-3,6-bis(4-aminophenyl)pyrazin-2-yl]benzoic acid;4-[5-(4-acetylphenyl)-3,6-diaminopyrazin-2-yl]benzoic acid;carbon dioxide;(2R)-2-[[5-[4-[[(1R)-1-carboxyethyl]carbamoyl]phenyl]-6-[3-hydroxypropyl(2-methoxyethyl)amino]-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanoic acid;methane?

The InChIKey is OENNJLNWTDIGBE-NCSTWPQQSA-N. The full InChI is InChI=1S/C31H24N4O3.C29H40N6O9.C25H20N4O3.C19H16N4O3.C13H12N4O3.CO2.CH4/c1-18(36)19-2-4-20(5-3-19)27-29(22-10-14-25(32)15-11-22)35-28(21-6-8-24(9-7-21)31(37)38)30(34-27)23-12-16-26(33)17-13-23;1-4-21(29(41)42)31-27(38)23-25(35-12-16-44-17-13-35)32-22(24(33-23)34(10-5-14-36)11-15-43-3)19-6-8-20(9-7-19)26(37)30-18(2)28(39)40;1-14(30)15-2-4-16(5-3-15)22-21(17-10-12-20(26)13-11-17)28-23(24(27)29-22)18-6-8-19(9-7-18)25(31)32;1-10(24)11-2-4-12(5-3-11)15-17(20)23-16(18(21)22-15)13-6-8-14(9-7-13)19(25)26;1-6(18)9-11(14)17-10(12(15)16-9)7-2-4-8(5-3-7)13(19)20;2-1-3;/h2-17H,32-33H2,1H3,(H,37,38);6-9,18,21,36H,4-5,10-17H2,1-3H3,(H,30,37)(H,31,38)(H,39,40)(H,41,42);2-13H,26H2,1H3,(H2,27,29)(H,31,32);2-9H,1H3,(H2,20,23)(H2,21,22)(H,25,26);2-5H,1H3,(H2,14,17)(H2,15,16)(H,19,20);;1H4/t;18-,21-;;;;;/m.1...../s1.

What are the key properties of 4-(5-acetyl-3,6-diaminopyrazin-2-yl)benzoic acid;4-[5-(4-acetylphenyl)-3-amino-6-(4-aminophenyl)pyrazin-2-yl]benzoic acid;4-[5-(4-acetylphenyl)-3,6-bis(4-aminophenyl)pyrazin-2-yl]benzoic acid;4-[5-(4-acetylphenyl)-3,6-diaminopyrazin-2-yl]benzoic acid;carbon dioxide;(2R)-2-[[5-[4-[[(1R)-1-carboxyethyl]carbamoyl]phenyl]-6-[3-hydroxypropyl(2-methoxyethyl)amino]-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanoic acid;methane?

4-(5-acetyl-3,6-diaminopyrazin-2-yl)benzoic acid;4-[5-(4-acetylphenyl)-3-amino-6-(4-aminophenyl)pyrazin-2-yl]benzoic acid;4-[5-(4-acetylphenyl)-3,6-bis(4-aminophenyl)pyrazin-2-yl]benzoic acid;4-[5-(4-acetylphenyl)-3,6-diaminopyrazin-2-yl]benzoic acid;carbon dioxide;(2R)-2-[[5-[4-[[(1R)-1-carboxyethyl]carbamoyl]phenyl]-6-[3-hydroxypropyl(2-methoxyethyl)amino]-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanoic acid;methane has a molecular weight of 2222.37 g/mol, XLogP of 15.50, 34 rotatable bonds, 17 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-acetyl-3,6-diaminopyrazin-2-yl)benzoic acid;4-[5-(4-acetylphenyl)-3-amino-6-(4-aminophenyl)pyrazin-2-yl]benzoic acid;4-[5-(4-acetylphenyl)-3,6-bis(4-aminophenyl)pyrazin-2-yl]benzoic acid;4-[5-(4-acetylphenyl)-3,6-diaminopyrazin-2-yl]benzoic acid;carbon dioxide;(2R)-2-[[5-[4-[[(1R)-1-carboxyethyl]carbamoyl]phenyl]-6-[3-hydroxypropyl(2-methoxyethyl)amino]-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanoic acid;methane is sourced from PubChem (CID 159970899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).