3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynylurea;5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 3-aminopyrazine-2-carboxylate

C34H32BrN15O3 — CID 159962318

IUPAC3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynylurea;5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 3-aminopyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1N.Cc1ccc2nc(-c3nc(Br)cnc3N)[nH]c2c1.Cc1ccc2nc(-c3nc(C#CCNC(N)=O)cnc3N)[nH]c2c1
InChIInChI=1S/C16H15N7O.C12H10BrN5.C6H7N3O2/c1-9-4-5-11-12(7-9)23-15(22-11)13-14(17)20-8-10(21-13)3-2-6-19-16(18)24;1-6-2-3-7-8(4-6)17-12(16-7)10-11(14)15-5-9(13)18-10;1-11-6(10)4-5(7)9-3-2-8-4/h4-5,7-8H,6H2,1H3,(H2,17,20)(H,22,23)(H3,18,19,24);2-5H,1H3,(H2,14,15)(H,16,17);2-3H,1H3,(H2,7,9)
InChIKeyODMJTGDFIYIANS-UHFFFAOYSA-N
MW778.64 g/mol
LogP3.45
Rot. Bonds4

About 3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynylurea;5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 3-aminopyrazine-2-carboxylate

3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynylurea;5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 3-aminopyrazine-2-carboxylate (PubChem CID 159962318) has the molecular formula C34H32BrN15O3 and a molecular weight of 778.64 g/mol. Its IUPAC name is 3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynylurea;5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 3-aminopyrazine-2-carboxylate.

Molecular Properties

Compound Name3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynylurea;5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 3-aminopyrazine-2-carboxylate
PubChem CID159962318
Molecular FormulaC34H32BrN15O3
Molecular Weight778.64 g/mol
Exact Mass777.20
IUPAC Name3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynylurea;5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 3-aminopyrazine-2-carboxylate
SMILESCOC(=O)c1nccnc1N.Cc1ccc2nc(-c3nc(Br)cnc3N)[nH]c2c1.Cc1ccc2nc(-c3nc(C#CCNC(N)=O)cnc3N)[nH]c2c1
InChIInChI=1S/C16H15N7O.C12H10BrN5.C6H7N3O2/c1-9-4-5-11-12(7-9)23-15(22-11)13-14(17)20-8-10(21-13)3-2-6-19-16(18)24;1-6-2-3-7-8(4-6)17-12(16-7)10-11(14)15-5-9(13)18-10;1-11-6(10)4-5(7)9-3-2-8-4/h4-5,7-8H,6H2,1H3,(H2,17,20)(H,22,23)(H3,18,19,24);2-5H,1H3,(H2,14,15)(H,16,17);2-3H,1H3,(H2,7,9)
InChIKeyODMJTGDFIYIANS-UHFFFAOYSA-N
XLogP3.45
TPSA294.18 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.64
LogP ≤ 53.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynylurea;5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 3-aminopyrazine-2-carboxylate?
The IUPAC name of 3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynylurea;5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 3-aminopyrazine-2-carboxylate (CID 159962318) is 3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynylurea;5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 3-aminopyrazine-2-carboxylate.
What is the SMILES notation for 3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynylurea;5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 3-aminopyrazine-2-carboxylate?
The canonical SMILES for 3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynylurea;5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 3-aminopyrazine-2-carboxylate is COC(=O)c1nccnc1N.Cc1ccc2nc(-c3nc(Br)cnc3N)[nH]c2c1.Cc1ccc2nc(-c3nc(C#CCNC(N)=O)cnc3N)[nH]c2c1.
What is the InChIKey of 3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynylurea;5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 3-aminopyrazine-2-carboxylate?
The InChIKey is ODMJTGDFIYIANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O.C12H10BrN5.C6H7N3O2/c1-9-4-5-11-12(7-9)23-15(22-11)13-14(17)20-8-10(21-13)3-2-6-19-16(18)24;1-6-2-3-7-8(4-6)17-12(16-7)10-11(14)15-5-9(13)18-10;1-11-6(10)4-5(7)9-3-2-8-4/h4-5,7-8H,6H2,1H3,(H2,17,20)(H,22,23)(H3,18,19,24);2-5H,1H3,(H2,14,15)(H,16,17);2-3H,1H3,(H2,7,9).
What are the key properties of 3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynylurea;5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 3-aminopyrazine-2-carboxylate?
3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynylurea;5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 3-aminopyrazine-2-carboxylate has a molecular weight of 778.64 g/mol, XLogP of 3.45, 4 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-ynylurea;5-bromo-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;methyl 3-aminopyrazine-2-carboxylate is sourced from PubChem (CID 159962318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).