tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]benzimidazole-1-carboxylate;tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrazin-2-yl]benzimidazole-1-carboxylate;methane;methyl 3-aminopyrazine-2-carboxylate

C69H91BrN14O16 — CID 159356163

IUPACtert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]benzimidazole-1-carboxylate;tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrazin-2-yl]benzimidazole-1-carboxylate;methane;methyl 3-aminopyrazine-2-carboxylate
SMILESC.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(Br)nc1-c1nc2ccccc2n1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CC=C(c2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(-c3nc4ccccc4n3C(=O)OC(C)(C)C)n2)CC1.COC(=O)c1nccnc1N
InChIInChI=1S/C36H48N6O8.C26H32BrN5O6.C6H7N3O2.CH4/c1-33(2,3)47-29(43)40-19-17-22(18-20-40)24-21-37-27(42(31(45)49-35(7,8)9)32(46)50-36(10,11)12)26(38-24)28-39-23-15-13-14-16-25(23)41(28)30(44)48-34(4,5)6;1-24(2,3)36-21(33)31-16-13-11-10-12-15(16)29-20(31)18-19(28-14-17(27)30-18)32(22(34)37-25(4,5)6)23(35)38-26(7,8)9;1-11-6(10)4-5(7)9-3-2-8-4;/h13-17,21H,18-20H2,1-12H3;10-14H,1-9H3;2-3H,1H3,(H2,7,9);1H4
InChIKeyLHYGIYIXYWSSDW-UHFFFAOYSA-N
MW1452.47 g/mol
LogP15.17
Rot. Bonds6

About tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]benzimidazole-1-carboxylate;tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrazin-2-yl]benzimidazole-1-carboxylate;methane;methyl 3-aminopyrazine-2-carboxylate

tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]benzimidazole-1-carboxylate;tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrazin-2-yl]benzimidazole-1-carboxylate;methane;methyl 3-aminopyrazine-2-carboxylate (PubChem CID 159356163) has the molecular formula C69H91BrN14O16 and a molecular weight of 1452.47 g/mol. Its IUPAC name is tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]benzimidazole-1-carboxylate;tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrazin-2-yl]benzimidazole-1-carboxylate;methane;methyl 3-aminopyrazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]benzimidazole-1-carboxylate;tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrazin-2-yl]benzimidazole-1-carboxylate;methane;methyl 3-aminopyrazine-2-carboxylate
PubChem CID159356163
Molecular FormulaC69H91BrN14O16
Molecular Weight1452.47 g/mol
Exact Mass1450.59
IUPAC Nametert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]benzimidazole-1-carboxylate;tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrazin-2-yl]benzimidazole-1-carboxylate;methane;methyl 3-aminopyrazine-2-carboxylate
SMILESC.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(Br)nc1-c1nc2ccccc2n1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CC=C(c2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(-c3nc4ccccc4n3C(=O)OC(C)(C)C)n2)CC1.COC(=O)c1nccnc1N
InChIInChI=1S/C36H48N6O8.C26H32BrN5O6.C6H7N3O2.CH4/c1-33(2,3)47-29(43)40-19-17-22(18-20-40)24-21-37-27(42(31(45)49-35(7,8)9)32(46)50-36(10,11)12)26(38-24)28-39-23-15-13-14-16-25(23)41(28)30(44)48-34(4,5)6;1-24(2,3)36-21(33)31-16-13-11-10-12-15(16)29-20(31)18-19(28-14-17(27)30-18)32(22(34)37-25(4,5)6)23(35)38-26(7,8)9;1-11-6(10)4-5(7)9-3-2-8-4;/h13-17,21H,18-20H2,1-12H3;10-14H,1-9H3;2-3H,1H3,(H2,7,9);1H4
InChIKeyLHYGIYIXYWSSDW-UHFFFAOYSA-N
XLogP15.17
TPSA359.12 Ų
H-Bond Donors1
H-Bond Acceptors27
Rotatable Bonds6
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001452.47
LogP ≤ 515.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]benzimidazole-1-carboxylate;tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrazin-2-yl]benzimidazole-1-carboxylate;methane;methyl 3-aminopyrazine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]benzimidazole-1-carboxylate;tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrazin-2-yl]benzimidazole-1-carboxylate;methane;methyl 3-aminopyrazine-2-carboxylate?
The IUPAC name of tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]benzimidazole-1-carboxylate;tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrazin-2-yl]benzimidazole-1-carboxylate;methane;methyl 3-aminopyrazine-2-carboxylate (CID 159356163) is tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]benzimidazole-1-carboxylate;tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrazin-2-yl]benzimidazole-1-carboxylate;methane;methyl 3-aminopyrazine-2-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]benzimidazole-1-carboxylate;tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrazin-2-yl]benzimidazole-1-carboxylate;methane;methyl 3-aminopyrazine-2-carboxylate?
The canonical SMILES for tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]benzimidazole-1-carboxylate;tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrazin-2-yl]benzimidazole-1-carboxylate;methane;methyl 3-aminopyrazine-2-carboxylate is C.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(Br)nc1-c1nc2ccccc2n1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1CC=C(c2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(-c3nc4ccccc4n3C(=O)OC(C)(C)C)n2)CC1.COC(=O)c1nccnc1N.
What is the InChIKey of tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]benzimidazole-1-carboxylate;tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrazin-2-yl]benzimidazole-1-carboxylate;methane;methyl 3-aminopyrazine-2-carboxylate?
The InChIKey is LHYGIYIXYWSSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N6O8.C26H32BrN5O6.C6H7N3O2.CH4/c1-33(2,3)47-29(43)40-19-17-22(18-20-40)24-21-37-27(42(31(45)49-35(7,8)9)32(46)50-36(10,11)12)26(38-24)28-39-23-15-13-14-16-25(23)41(28)30(44)48-34(4,5)6;1-24(2,3)36-21(33)31-16-13-11-10-12-15(16)29-20(31)18-19(28-14-17(27)30-18)32(22(34)37-25(4,5)6)23(35)38-26(7,8)9;1-11-6(10)4-5(7)9-3-2-8-4;/h13-17,21H,18-20H2,1-12H3;10-14H,1-9H3;2-3H,1H3,(H2,7,9);1H4.
What are the key properties of tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]benzimidazole-1-carboxylate;tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrazin-2-yl]benzimidazole-1-carboxylate;methane;methyl 3-aminopyrazine-2-carboxylate?
tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]benzimidazole-1-carboxylate;tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrazin-2-yl]benzimidazole-1-carboxylate;methane;methyl 3-aminopyrazine-2-carboxylate has a molecular weight of 1452.47 g/mol, XLogP of 15.17, 6 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromopyrazin-2-yl]benzimidazole-1-carboxylate;tert-butyl 2-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrazin-2-yl]benzimidazole-1-carboxylate;methane;methyl 3-aminopyrazine-2-carboxylate is sourced from PubChem (CID 159356163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).