2-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-3H-isoindol-1-one;3-(1H-benzimidazol-2-yl)-5-bromopyrazin-2-amine;tert-butyl N-[5-bromo-3-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methyl 3-aminopyrazine-2-carboxylate

C64H59Br2N19O9S — CID 158378407

About 2-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-3H-isoindol-1-one;3-(1H-benzimidazol-2-yl)-5-bromopyrazin-2-amine;tert-butyl N-[5-bromo-3-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methyl 3-aminopyrazine-2-carboxylate

2-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-3H-isoindol-1-one;3-(1H-benzimidazol-2-yl)-5-bromopyrazin-2-amine;tert-butyl N-[5-bromo-3-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methyl 3-aminopyrazine-2-carboxylate (PubChem CID 158378407) has the molecular formula C64H59Br2N19O9S and a molecular weight of 1430.17 g/mol. Its IUPAC name is 2-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-3H-isoindol-1-one;3-(1H-benzimidazol-2-yl)-5-bromopyrazin-2-amine;tert-butyl N-[5-bromo-3-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methyl 3-aminopyrazine-2-carboxylate.

Molecular Properties

• Compound Name: 2-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-3H-isoindol-1-one;3-(1H-benzimidazol-2-yl)-5-bromopyrazin-2-amine;tert-butyl N-[5-bromo-3-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methyl 3-aminopyrazine-2-carboxylate
• PubChem CID: 158378407
• Molecular Formula: C64H59Br2N19O9S
• Molecular Weight: 1430.17 g/mol
• Exact Mass: 1427.28
• IUPAC Name: 2-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-3H-isoindol-1-one;3-(1H-benzimidazol-2-yl)-5-bromopyrazin-2-amine;tert-butyl N-[5-bromo-3-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methyl 3-aminopyrazine-2-carboxylate
• SMILES: COC(=O)c1nccnc1N.Cc1ccc(S(=O)(=O)n2c(-c3nc(Br)cnc3N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc3ccccc32)cc1.Nc1ncc(Br)nc1-c1nc2ccccc2[nH]1.Nc1ncc(N2Cc3ccccc3C2=O)nc1-c1nc2ccccc2[nH]1
• InChI: InChI=1S/C28H30BrN5O6S.C19H14N6O.C11H8BrN5.C6H7N3O2/c1-17-12-14-18(15-13-17)41(37,38)34-20-11-9-8-10-19(20)31-24(34)22-23(30-16-21(29)32-22)33(25(35)39-27(2,3)4)26(36)40-28(5,6)7;20-17-16(18-22-13-7-3-4-8-14(13)23-18)24-15(9-21-17)25-10-11-5-1-2-6-12(11)19(25)26;12-8-5-14-10(13)9(17-8)11-15-6-3-1-2-4-7(6)16-11;1-11-6(10)4-5(7)9-3-2-8-4/h8-16H,1-7H3;1-9H,10H2,(H2,20,21)(H,22,23);1-5H,(H2,13,14)(H,15,16);2-3H,1H3,(H2,7,9)
• InChIKey: GVMHPBSNDPEHES-UHFFFAOYSA-N
• XLogP: 11.45
• TPSA: 392.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 8
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1430.17
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-3H-isoindol-1-one;3-(1H-benzimidazol-2-yl)-5-bromopyrazin-2-amine;tert-butyl N-[5-bromo-3-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methyl 3-aminopyrazine-2-carboxylate?

The IUPAC name of 2-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-3H-isoindol-1-one;3-(1H-benzimidazol-2-yl)-5-bromopyrazin-2-amine;tert-butyl N-[5-bromo-3-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methyl 3-aminopyrazine-2-carboxylate (CID 158378407) is 2-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-3H-isoindol-1-one;3-(1H-benzimidazol-2-yl)-5-bromopyrazin-2-amine;tert-butyl N-[5-bromo-3-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methyl 3-aminopyrazine-2-carboxylate.

What is the SMILES notation for 2-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-3H-isoindol-1-one;3-(1H-benzimidazol-2-yl)-5-bromopyrazin-2-amine;tert-butyl N-[5-bromo-3-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methyl 3-aminopyrazine-2-carboxylate?

The canonical SMILES for 2-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-3H-isoindol-1-one;3-(1H-benzimidazol-2-yl)-5-bromopyrazin-2-amine;tert-butyl N-[5-bromo-3-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methyl 3-aminopyrazine-2-carboxylate is COC(=O)c1nccnc1N.Cc1ccc(S(=O)(=O)n2c(-c3nc(Br)cnc3N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc3ccccc32)cc1.Nc1ncc(Br)nc1-c1nc2ccccc2[nH]1.Nc1ncc(N2Cc3ccccc3C2=O)nc1-c1nc2ccccc2[nH]1.

What is the InChIKey of 2-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-3H-isoindol-1-one;3-(1H-benzimidazol-2-yl)-5-bromopyrazin-2-amine;tert-butyl N-[5-bromo-3-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methyl 3-aminopyrazine-2-carboxylate?

The InChIKey is GVMHPBSNDPEHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrN5O6S.C19H14N6O.C11H8BrN5.C6H7N3O2/c1-17-12-14-18(15-13-17)41(37,38)34-20-11-9-8-10-19(20)31-24(34)22-23(30-16-21(29)32-22)33(25(35)39-27(2,3)4)26(36)40-28(5,6)7;20-17-16(18-22-13-7-3-4-8-14(13)23-18)24-15(9-21-17)25-10-11-5-1-2-6-12(11)19(25)26;12-8-5-14-10(13)9(17-8)11-15-6-3-1-2-4-7(6)16-11;1-11-6(10)4-5(7)9-3-2-8-4/h8-16H,1-7H3;1-9H,10H2,(H2,20,21)(H,22,23);1-5H,(H2,13,14)(H,15,16);2-3H,1H3,(H2,7,9).

What are the key properties of 2-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-3H-isoindol-1-one;3-(1H-benzimidazol-2-yl)-5-bromopyrazin-2-amine;tert-butyl N-[5-bromo-3-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methyl 3-aminopyrazine-2-carboxylate?

2-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-3H-isoindol-1-one;3-(1H-benzimidazol-2-yl)-5-bromopyrazin-2-amine;tert-butyl N-[5-bromo-3-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methyl 3-aminopyrazine-2-carboxylate has a molecular weight of 1430.17 g/mol, XLogP of 11.45, 8 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-3H-isoindol-1-one;3-(1H-benzimidazol-2-yl)-5-bromopyrazin-2-amine;tert-butyl N-[5-bromo-3-[1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methyl 3-aminopyrazine-2-carboxylate is sourced from PubChem (CID 158378407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).