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;bis(carbon dioxide);(2R)-2-[[5-[4-[[(1R)-1-carboxyethyl]carbamoyl]phenyl]-6-[ethyl(2-methoxyethyl)amino]-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanoic acid;methane

C119H114N22O24 — CID 161332357

IUPAC4-(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;bis(carbon dioxide);(2R)-2-[[5-[4-[[(1R)-1-carboxyethyl]carbamoyl]phenyl]-6-[ethyl(2-methoxyethyl)amino]-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanoic acid;methane
SMILESC.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(CC)CCOC)c(-c2ccc(C(=O)N[C@H](C)C(=O)O)cc2)nc1N1CCOCC1)C(=O)O.O=C=O.O=C=O
InChIInChI=1S/C31H24N4O3.C28H38N6O8.C25H20N4O3.C19H16N4O3.C13H12N4O3.2CO2.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;1-5-20(28(39)40)30-26(36)22-24(34-12-15-42-16-13-34)31-21(23(32-22)33(6-2)11-14-41-4)18-7-9-19(10-8-18)25(35)29-17(3)27(37)38;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*2-1-3;/h2-17H,32-33H2,1H3,(H,37,38);7-10,17,20H,5-6,11-16H2,1-4H3,(H,29,35)(H,30,36)(H,37,38)(H,39,40);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;17-,20-;;;;;;/m.1....../s1
InChIKeyVLOYNFUAEDNJHX-XRFYZRPYSA-N
MW2236.35 g/mol
LogP15.56
Rot. Bonds32

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;bis(carbon dioxide);(2R)-2-[[5-[4-[[(1R)-1-carboxyethyl]carbamoyl]phenyl]-6-[ethyl(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;bis(carbon dioxide);(2R)-2-[[5-[4-[[(1R)-1-carboxyethyl]carbamoyl]phenyl]-6-[ethyl(2-methoxyethyl)amino]-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanoic acid;methane (PubChem CID 161332357) has the molecular formula C119H114N22O24 and a molecular weight of 2236.35 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;bis(carbon dioxide);(2R)-2-[[5-[4-[[(1R)-1-carboxyethyl]carbamoyl]phenyl]-6-[ethyl(2-methoxyethyl)amino]-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanoic acid;methane.

Molecular Properties

Compound Name4-(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;bis(carbon dioxide);(2R)-2-[[5-[4-[[(1R)-1-carboxyethyl]carbamoyl]phenyl]-6-[ethyl(2-methoxyethyl)amino]-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanoic acid;methane
PubChem CID161332357
Molecular FormulaC119H114N22O24
Molecular Weight2236.35 g/mol
Exact Mass2234.84
IUPAC Name4-(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;bis(carbon dioxide);(2R)-2-[[5-[4-[[(1R)-1-carboxyethyl]carbamoyl]phenyl]-6-[ethyl(2-methoxyethyl)amino]-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanoic acid;methane
SMILESC.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(CC)CCOC)c(-c2ccc(C(=O)N[C@H](C)C(=O)O)cc2)nc1N1CCOCC1)C(=O)O.O=C=O.O=C=O
InChIInChI=1S/C31H24N4O3.C28H38N6O8.C25H20N4O3.C19H16N4O3.C13H12N4O3.2CO2.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;1-5-20(28(39)40)30-26(36)22-24(34-12-15-42-16-13-34)31-21(23(32-22)33(6-2)11-14-41-4)18-7-9-19(10-8-18)25(35)29-17(3)27(37)38;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*2-1-3;/h2-17H,32-33H2,1H3,(H,37,38);7-10,17,20H,5-6,11-16H2,1-4H3,(H,29,35)(H,30,36)(H,37,38)(H,39,40);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;17-,20-;;;;;;/m.1....../s1
InChIKeyVLOYNFUAEDNJHX-XRFYZRPYSA-N
XLogP15.56
TPSA780.56 Ų
H-Bond Donors16
H-Bond Acceptors38
Rotatable Bonds32
Heavy Atoms165
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002236.35
LogP ≤ 515.56
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze 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;bis(carbon dioxide);(2R)-2-[[5-[4-[[(1R)-1-carboxyethyl]carbamoyl]phenyl]-6-[ethyl(2-methoxyethyl)amino]-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanoic acid;methane with MolForge

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Related Compounds

4-[2-[4-[[3-[[3-[[2-[3-Carboxypropanoyl(methyl)amino]ethyl-pentan-3-ylamino]methyl]benzoyl]amino]-6-piperidin-1-ylpyridine-2-carbonyl]amino]phenyl]ethyl]benzoic acid
CID 140312428
4-[2-[4-[[3-[[3-[[2-[3-Carboxypropanoyl(methyl)amino]ethyl-pentan-3-ylamino]methyl]benzoyl]amino]-6-morpholin-4-ylpyridine-2-carbonyl]amino]phenyl]ethyl]benzoic acid
CID 140312439
4-[2-[4-[[3-[[3-[[2-[3-Carboxypropanoyl(methyl)amino]ethyl-pentan-3-ylamino]methyl]benzoyl]amino]-6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]ethyl]benzoic acid
CID 140312813
22-[3-[[8-[(11,12-Dimethyl-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl)methylcarbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-2-carbonyl]amino]piperidine-1-carbonyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid
CID 21306212
4-[[(2R)-1-[1-(3-morpholin-4-ylphenyl)-5-phenylimidazole-4-carbonyl]piperazin-2-yl]methyl]benzoic acid
CID 23585732
(2R)-2-[[6-[bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid
CID 59481159
dibenzyl (2R)-2-[[6-[bis(2-methoxyethyl)amino]-3-morpholin-4-yl-5-(4-phenylmethoxycarbonylphenyl)pyrazine-2-carbonyl]amino]butanedioate
CID 68507104
Dibenzyl 2-[[6-[bis(2-methoxyethyl)amino]-3-morpholin-4-yl-5-(4-phenylmethoxycarbonylphenyl)pyrazine-2-carbonyl]amino]butanedioate
CID 68507106
2-[[6-[Bis(2-methoxyethyl)amino]-5-(4-carboxyphenyl)-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanedioic acid
CID 68507244
4-[[(2R)-4-benzyl-1-[2-(2-morpholin-4-ylphenyl)-4-phenyl-1H-imidazole-5-carbonyl]piperazin-2-yl]methyl]benzoic acid
CID 69328424
4-[3-[Bis(2-methoxyethyl)amino]-5-(carboxymethylcarbamoyl)-6-morpholin-4-ylpyrazin-2-yl]benzoic acid
CID 70849817
2-[[6-[Bis(2-methoxyethyl)amino]-3-morpholin-4-yl-5-(4-phenylmethoxycarbonylphenyl)pyrazine-2-carbonyl]amino]butanedioic acid
CID 91561593

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;bis(carbon dioxide);(2R)-2-[[5-[4-[[(1R)-1-carboxyethyl]carbamoyl]phenyl]-6-[ethyl(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;bis(carbon dioxide);(2R)-2-[[5-[4-[[(1R)-1-carboxyethyl]carbamoyl]phenyl]-6-[ethyl(2-methoxyethyl)amino]-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanoic acid;methane (CID 161332357) 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;bis(carbon dioxide);(2R)-2-[[5-[4-[[(1R)-1-carboxyethyl]carbamoyl]phenyl]-6-[ethyl(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;bis(carbon dioxide);(2R)-2-[[5-[4-[[(1R)-1-carboxyethyl]carbamoyl]phenyl]-6-[ethyl(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;bis(carbon dioxide);(2R)-2-[[5-[4-[[(1R)-1-carboxyethyl]carbamoyl]phenyl]-6-[ethyl(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(CC)CCOC)c(-c2ccc(C(=O)N[C@H](C)C(=O)O)cc2)nc1N1CCOCC1)C(=O)O.O=C=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;bis(carbon dioxide);(2R)-2-[[5-[4-[[(1R)-1-carboxyethyl]carbamoyl]phenyl]-6-[ethyl(2-methoxyethyl)amino]-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanoic acid;methane?
The InChIKey is VLOYNFUAEDNJHX-XRFYZRPYSA-N. The full InChI is InChI=1S/C31H24N4O3.C28H38N6O8.C25H20N4O3.C19H16N4O3.C13H12N4O3.2CO2.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;1-5-20(28(39)40)30-26(36)22-24(34-12-15-42-16-13-34)31-21(23(32-22)33(6-2)11-14-41-4)18-7-9-19(10-8-18)25(35)29-17(3)27(37)38;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*2-1-3;/h2-17H,32-33H2,1H3,(H,37,38);7-10,17,20H,5-6,11-16H2,1-4H3,(H,29,35)(H,30,36)(H,37,38)(H,39,40);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;17-,20-;;;;;;/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;bis(carbon dioxide);(2R)-2-[[5-[4-[[(1R)-1-carboxyethyl]carbamoyl]phenyl]-6-[ethyl(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;bis(carbon dioxide);(2R)-2-[[5-[4-[[(1R)-1-carboxyethyl]carbamoyl]phenyl]-6-[ethyl(2-methoxyethyl)amino]-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanoic acid;methane has a molecular weight of 2236.35 g/mol, XLogP of 15.56, 32 rotatable bonds, 16 hydrogen bond donors, and 38 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;bis(carbon dioxide);(2R)-2-[[5-[4-[[(1R)-1-carboxyethyl]carbamoyl]phenyl]-6-[ethyl(2-methoxyethyl)amino]-3-morpholin-4-ylpyrazine-2-carbonyl]amino]butanoic acid;methane is sourced from PubChem (CID 161332357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).