2-amino-4-tert-butylbenzoic acid;2-amino-4-tert-butyl-N-[2-methyl-3-[8-[4-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide;[4-[[6-(3-amino-2-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

C72H82N16O5 — CID 158601084

IUPAC2-amino-4-tert-butylbenzoic acid;2-amino-4-tert-butyl-N-[2-methyl-3-[8-[4-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide;[4-[[6-(3-amino-2-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCC(C)(C)c1ccc(C(=O)O)c(N)c1.Cc1c(N)cccc1-c1cn2ccnc2c(Nc2ccc(C(=O)N3CCN(C)CC3)cc2)n1.Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2N)cccc1-c1cn2ccnc2c(Nc2ccc(C(=O)N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C36H40N8O2.C25H27N7O.C11H15NO2/c1-23-27(7-6-8-30(23)41-34(45)28-14-11-25(21-29(28)37)36(2,3)4)31-22-44-16-15-38-33(44)32(40-31)39-26-12-9-24(10-13-26)35(46)43-19-17-42(5)18-20-43;1-17-20(4-3-5-21(17)26)22-16-32-11-10-27-24(32)23(29-22)28-19-8-6-18(7-9-19)25(33)31-14-12-30(2)13-15-31;1-11(2,3)7-4-5-8(10(13)14)9(12)6-7/h6-16,21-22H,17-20,37H2,1-5H3,(H,39,40)(H,41,45);3-11,16H,12-15,26H2,1-2H3,(H,28,29);4-6H,12H2,1-3H3,(H,13,14)
InChIKeyHVQLHWGNNJQPFW-UHFFFAOYSA-N
MW1251.55 g/mol
LogP11.65
Rot. Bonds11

About 2-amino-4-tert-butylbenzoic acid;2-amino-4-tert-butyl-N-[2-methyl-3-[8-[4-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide;[4-[[6-(3-amino-2-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

2-amino-4-tert-butylbenzoic acid;2-amino-4-tert-butyl-N-[2-methyl-3-[8-[4-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide;[4-[[6-(3-amino-2-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 158601084) has the molecular formula C72H82N16O5 and a molecular weight of 1251.55 g/mol. Its IUPAC name is 2-amino-4-tert-butylbenzoic acid;2-amino-4-tert-butyl-N-[2-methyl-3-[8-[4-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide;[4-[[6-(3-amino-2-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name2-amino-4-tert-butylbenzoic acid;2-amino-4-tert-butyl-N-[2-methyl-3-[8-[4-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide;[4-[[6-(3-amino-2-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID158601084
Molecular FormulaC72H82N16O5
Molecular Weight1251.55 g/mol
Exact Mass1250.67
IUPAC Name2-amino-4-tert-butylbenzoic acid;2-amino-4-tert-butyl-N-[2-methyl-3-[8-[4-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide;[4-[[6-(3-amino-2-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCC(C)(C)c1ccc(C(=O)O)c(N)c1.Cc1c(N)cccc1-c1cn2ccnc2c(Nc2ccc(C(=O)N3CCN(C)CC3)cc2)n1.Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2N)cccc1-c1cn2ccnc2c(Nc2ccc(C(=O)N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C36H40N8O2.C25H27N7O.C11H15NO2/c1-23-27(7-6-8-30(23)41-34(45)28-14-11-25(21-29(28)37)36(2,3)4)31-22-44-16-15-38-33(44)32(40-31)39-26-12-9-24(10-13-26)35(46)43-19-17-42(5)18-20-43;1-17-20(4-3-5-21(17)26)22-16-32-11-10-27-24(32)23(29-22)28-19-8-6-18(7-9-19)25(33)31-14-12-30(2)13-15-31;1-11(2,3)7-4-5-8(10(13)14)9(12)6-7/h6-16,21-22H,17-20,37H2,1-5H3,(H,39,40)(H,41,45);3-11,16H,12-15,26H2,1-2H3,(H,28,29);4-6H,12H2,1-3H3,(H,13,14)
InChIKeyHVQLHWGNNJQPFW-UHFFFAOYSA-N
XLogP11.65
TPSA276.00 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001251.55
LogP ≤ 511.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-amino-4-tert-butylbenzoic acid;2-amino-4-tert-butyl-N-[2-methyl-3-[8-[4-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide;[4-[[6-(3-amino-2-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

4''-(6-Imidazo[1,2-a]pyridin-2-yl-4-methyl-2-propyl-benzoimidazol-1-ylmethyl)-biphenyl-2-carboxylic acid
CID 10074709
2-[4-[[2-Ethyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155511490
2-[5-[[2-Butyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155511757
2-[4-[[2-Butyl-4-methyl-6-(2-phenylethylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155515239
2-[5-[[4-Methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155515727
2-[4-[[6-(Benzylcarbamoyl)-2-butyl-4-methylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155515802
2-[4-[[4-Methyl-6-(2-phenylethylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155519343
2-[5-[[2-Butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155524875
2-[4-[[2-Butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155525241
2-[4-[[2-Ethyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155525343
2-[4-[[6-(Benzylcarbamoyl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155527903
2-[5-[[4-Methyl-6-(2-phenylethylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155530112

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-tert-butylbenzoic acid;2-amino-4-tert-butyl-N-[2-methyl-3-[8-[4-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide;[4-[[6-(3-amino-2-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of 2-amino-4-tert-butylbenzoic acid;2-amino-4-tert-butyl-N-[2-methyl-3-[8-[4-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide;[4-[[6-(3-amino-2-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 158601084) is 2-amino-4-tert-butylbenzoic acid;2-amino-4-tert-butyl-N-[2-methyl-3-[8-[4-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide;[4-[[6-(3-amino-2-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for 2-amino-4-tert-butylbenzoic acid;2-amino-4-tert-butyl-N-[2-methyl-3-[8-[4-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide;[4-[[6-(3-amino-2-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for 2-amino-4-tert-butylbenzoic acid;2-amino-4-tert-butyl-N-[2-methyl-3-[8-[4-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide;[4-[[6-(3-amino-2-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is CC(C)(C)c1ccc(C(=O)O)c(N)c1.Cc1c(N)cccc1-c1cn2ccnc2c(Nc2ccc(C(=O)N3CCN(C)CC3)cc2)n1.Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2N)cccc1-c1cn2ccnc2c(Nc2ccc(C(=O)N3CCN(C)CC3)cc2)n1.
What is the InChIKey of 2-amino-4-tert-butylbenzoic acid;2-amino-4-tert-butyl-N-[2-methyl-3-[8-[4-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide;[4-[[6-(3-amino-2-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is HVQLHWGNNJQPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N8O2.C25H27N7O.C11H15NO2/c1-23-27(7-6-8-30(23)41-34(45)28-14-11-25(21-29(28)37)36(2,3)4)31-22-44-16-15-38-33(44)32(40-31)39-26-12-9-24(10-13-26)35(46)43-19-17-42(5)18-20-43;1-17-20(4-3-5-21(17)26)22-16-32-11-10-27-24(32)23(29-22)28-19-8-6-18(7-9-19)25(33)31-14-12-30(2)13-15-31;1-11(2,3)7-4-5-8(10(13)14)9(12)6-7/h6-16,21-22H,17-20,37H2,1-5H3,(H,39,40)(H,41,45);3-11,16H,12-15,26H2,1-2H3,(H,28,29);4-6H,12H2,1-3H3,(H,13,14).
What are the key properties of 2-amino-4-tert-butylbenzoic acid;2-amino-4-tert-butyl-N-[2-methyl-3-[8-[4-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide;[4-[[6-(3-amino-2-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
2-amino-4-tert-butylbenzoic acid;2-amino-4-tert-butyl-N-[2-methyl-3-[8-[4-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide;[4-[[6-(3-amino-2-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 1251.55 g/mol, XLogP of 11.65, 11 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-tert-butylbenzoic acid;2-amino-4-tert-butyl-N-[2-methyl-3-[8-[4-(4-methylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide;[4-[[6-(3-amino-2-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 158601084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).