3-amino-6-(3-hydroxy-3-methylbut-1-ynyl)-N-phenylpyrazine-2-carboxamide;3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-yn-1-ol;5-[3-(dimethylamino)prop-1-ynyl]-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;5-[(E)-3-methoxyprop-1-enyl]-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;5-(3-methoxyprop-1-ynyl)-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;molecular hydrogen

C80H99N25O5 — CID 160763805

IUPAC3-amino-6-(3-hydroxy-3-methylbut-1-ynyl)-N-phenylpyrazine-2-carboxamide;3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-yn-1-ol;5-[3-(dimethylamino)prop-1-ynyl]-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;5-[(E)-3-methoxyprop-1-enyl]-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;5-(3-methoxyprop-1-ynyl)-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;molecular hydrogen
SMILESCC(C)(O)C#Cc1cnc(N)c(C(=O)Nc2ccccc2)n1.COC/C=C/c1cnc(N)c(-c2nc3ccc(C)cc3[nH]2)n1.COCC#Cc1cnc(N)c(-c2nc3ccc(C)cc3[nH]2)n1.Cc1ccc2nc(-c3nc(C#CCN(C)C)cnc3N)[nH]c2c1.Cc1ccc2nc(-c3nc(C#CCO)cnc3N)[nH]c2c1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C17H18N6.C16H17N5O.C16H15N5O.C16H16N4O2.C15H13N5O.10H2/c1-11-6-7-13-14(9-11)22-17(21-13)15-16(18)19-10-12(20-15)5-4-8-23(2)3;2*1-10-5-6-12-13(8-10)21-16(20-12)14-15(17)18-9-11(19-14)4-3-7-22-2;1-16(2,22)9-8-12-10-18-14(17)13(19-12)15(21)20-11-6-4-3-5-7-11;1-9-4-5-11-12(7-9)20-15(19-11)13-14(16)17-8-10(18-13)3-2-6-21;;;;;;;;;;/h6-7,9-10H,8H2,1-3H3,(H2,18,19)(H,21,22);3-6,8-9H,7H2,1-2H3,(H2,17,18)(H,20,21);5-6,8-9H,7H2,1-2H3,(H2,17,18)(H,20,21);3-7,10,22H,1-2H3,(H2,17,18)(H,20,21);4-5,7-8,21H,6H2,1H3,(H2,16,17)(H,19,20);10*1H/b;4-3+;;;;;;;;;;;;;
InChIKeyRYKLREHDGSTCLA-QZDGVORLSA-N
MW1490.84 g/mol
LogP11.45
Rot. Bonds11

About 3-amino-6-(3-hydroxy-3-methylbut-1-ynyl)-N-phenylpyrazine-2-carboxamide;3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-yn-1-ol;5-[3-(dimethylamino)prop-1-ynyl]-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;5-[(E)-3-methoxyprop-1-enyl]-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;5-(3-methoxyprop-1-ynyl)-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;molecular hydrogen

3-amino-6-(3-hydroxy-3-methylbut-1-ynyl)-N-phenylpyrazine-2-carboxamide;3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-yn-1-ol;5-[3-(dimethylamino)prop-1-ynyl]-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;5-[(E)-3-methoxyprop-1-enyl]-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;5-(3-methoxyprop-1-ynyl)-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;molecular hydrogen (PubChem CID 160763805) has the molecular formula C80H99N25O5 and a molecular weight of 1490.84 g/mol. Its IUPAC name is 3-amino-6-(3-hydroxy-3-methylbut-1-ynyl)-N-phenylpyrazine-2-carboxamide;3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-yn-1-ol;5-[3-(dimethylamino)prop-1-ynyl]-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;5-[(E)-3-methoxyprop-1-enyl]-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;5-(3-methoxyprop-1-ynyl)-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;molecular hydrogen.

Molecular Properties

Compound Name3-amino-6-(3-hydroxy-3-methylbut-1-ynyl)-N-phenylpyrazine-2-carboxamide;3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-yn-1-ol;5-[3-(dimethylamino)prop-1-ynyl]-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;5-[(E)-3-methoxyprop-1-enyl]-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;5-(3-methoxyprop-1-ynyl)-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;molecular hydrogen
PubChem CID160763805
Molecular FormulaC80H99N25O5
Molecular Weight1490.84 g/mol
Exact Mass1489.83
IUPAC Name3-amino-6-(3-hydroxy-3-methylbut-1-ynyl)-N-phenylpyrazine-2-carboxamide;3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-yn-1-ol;5-[3-(dimethylamino)prop-1-ynyl]-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;5-[(E)-3-methoxyprop-1-enyl]-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;5-(3-methoxyprop-1-ynyl)-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;molecular hydrogen
SMILESCC(C)(O)C#Cc1cnc(N)c(C(=O)Nc2ccccc2)n1.COC/C=C/c1cnc(N)c(-c2nc3ccc(C)cc3[nH]2)n1.COCC#Cc1cnc(N)c(-c2nc3ccc(C)cc3[nH]2)n1.Cc1ccc2nc(-c3nc(C#CCN(C)C)cnc3N)[nH]c2c1.Cc1ccc2nc(-c3nc(C#CCO)cnc3N)[nH]c2c1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C17H18N6.C16H17N5O.C16H15N5O.C16H16N4O2.C15H13N5O.10H2/c1-11-6-7-13-14(9-11)22-17(21-13)15-16(18)19-10-12(20-15)5-4-8-23(2)3;2*1-10-5-6-12-13(8-10)21-16(20-12)14-15(17)18-9-11(19-14)4-3-7-22-2;1-16(2,22)9-8-12-10-18-14(17)13(19-12)15(21)20-11-6-4-3-5-7-11;1-9-4-5-11-12(7-9)20-15(19-11)13-14(16)17-8-10(18-13)3-2-6-21;;;;;;;;;;/h6-7,9-10H,8H2,1-3H3,(H2,18,19)(H,21,22);3-6,8-9H,7H2,1-2H3,(H2,17,18)(H,20,21);5-6,8-9H,7H2,1-2H3,(H2,17,18)(H,20,21);3-7,10,22H,1-2H3,(H2,17,18)(H,20,21);4-5,7-8,21H,6H2,1H3,(H2,16,17)(H,19,20);10*1H/b;4-3+;;;;;;;;;;;;;
InChIKeyRYKLREHDGSTCLA-QZDGVORLSA-N
XLogP11.45
TPSA464.98 Ų
H-Bond Donors12
H-Bond Acceptors25
Rotatable Bonds11
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001490.84
LogP ≤ 511.45
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1025

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-amino-6-(3-hydroxy-3-methylbut-1-ynyl)-N-phenylpyrazine-2-carboxamide;3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-yn-1-ol;5-[3-(dimethylamino)prop-1-ynyl]-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;5-[(E)-3-methoxyprop-1-enyl]-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;5-(3-methoxyprop-1-ynyl)-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;molecular hydrogen?
The IUPAC name of 3-amino-6-(3-hydroxy-3-methylbut-1-ynyl)-N-phenylpyrazine-2-carboxamide;3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-yn-1-ol;5-[3-(dimethylamino)prop-1-ynyl]-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;5-[(E)-3-methoxyprop-1-enyl]-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;5-(3-methoxyprop-1-ynyl)-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;molecular hydrogen (CID 160763805) is 3-amino-6-(3-hydroxy-3-methylbut-1-ynyl)-N-phenylpyrazine-2-carboxamide;3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-yn-1-ol;5-[3-(dimethylamino)prop-1-ynyl]-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;5-[(E)-3-methoxyprop-1-enyl]-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;5-(3-methoxyprop-1-ynyl)-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;molecular hydrogen.
What is the SMILES notation for 3-amino-6-(3-hydroxy-3-methylbut-1-ynyl)-N-phenylpyrazine-2-carboxamide;3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-yn-1-ol;5-[3-(dimethylamino)prop-1-ynyl]-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;5-[(E)-3-methoxyprop-1-enyl]-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;5-(3-methoxyprop-1-ynyl)-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;molecular hydrogen?
The canonical SMILES for 3-amino-6-(3-hydroxy-3-methylbut-1-ynyl)-N-phenylpyrazine-2-carboxamide;3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-yn-1-ol;5-[3-(dimethylamino)prop-1-ynyl]-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;5-[(E)-3-methoxyprop-1-enyl]-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;5-(3-methoxyprop-1-ynyl)-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;molecular hydrogen is CC(C)(O)C#Cc1cnc(N)c(C(=O)Nc2ccccc2)n1.COC/C=C/c1cnc(N)c(-c2nc3ccc(C)cc3[nH]2)n1.COCC#Cc1cnc(N)c(-c2nc3ccc(C)cc3[nH]2)n1.Cc1ccc2nc(-c3nc(C#CCN(C)C)cnc3N)[nH]c2c1.Cc1ccc2nc(-c3nc(C#CCO)cnc3N)[nH]c2c1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 3-amino-6-(3-hydroxy-3-methylbut-1-ynyl)-N-phenylpyrazine-2-carboxamide;3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-yn-1-ol;5-[3-(dimethylamino)prop-1-ynyl]-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;5-[(E)-3-methoxyprop-1-enyl]-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;5-(3-methoxyprop-1-ynyl)-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;molecular hydrogen?
The InChIKey is RYKLREHDGSTCLA-QZDGVORLSA-N. The full InChI is InChI=1S/C17H18N6.C16H17N5O.C16H15N5O.C16H16N4O2.C15H13N5O.10H2/c1-11-6-7-13-14(9-11)22-17(21-13)15-16(18)19-10-12(20-15)5-4-8-23(2)3;2*1-10-5-6-12-13(8-10)21-16(20-12)14-15(17)18-9-11(19-14)4-3-7-22-2;1-16(2,22)9-8-12-10-18-14(17)13(19-12)15(21)20-11-6-4-3-5-7-11;1-9-4-5-11-12(7-9)20-15(19-11)13-14(16)17-8-10(18-13)3-2-6-21;;;;;;;;;;/h6-7,9-10H,8H2,1-3H3,(H2,18,19)(H,21,22);3-6,8-9H,7H2,1-2H3,(H2,17,18)(H,20,21);5-6,8-9H,7H2,1-2H3,(H2,17,18)(H,20,21);3-7,10,22H,1-2H3,(H2,17,18)(H,20,21);4-5,7-8,21H,6H2,1H3,(H2,16,17)(H,19,20);10*1H/b;4-3+;;;;;;;;;;;;;.
What are the key properties of 3-amino-6-(3-hydroxy-3-methylbut-1-ynyl)-N-phenylpyrazine-2-carboxamide;3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-yn-1-ol;5-[3-(dimethylamino)prop-1-ynyl]-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;5-[(E)-3-methoxyprop-1-enyl]-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;5-(3-methoxyprop-1-ynyl)-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;molecular hydrogen?
3-amino-6-(3-hydroxy-3-methylbut-1-ynyl)-N-phenylpyrazine-2-carboxamide;3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-yn-1-ol;5-[3-(dimethylamino)prop-1-ynyl]-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;5-[(E)-3-methoxyprop-1-enyl]-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;5-(3-methoxyprop-1-ynyl)-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;molecular hydrogen has a molecular weight of 1490.84 g/mol, XLogP of 11.45, 11 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(3-hydroxy-3-methylbut-1-ynyl)-N-phenylpyrazine-2-carboxamide;3-[5-amino-6-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-yl]prop-2-yn-1-ol;5-[3-(dimethylamino)prop-1-ynyl]-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;5-[(E)-3-methoxyprop-1-enyl]-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;5-(3-methoxyprop-1-ynyl)-3-(6-methyl-1H-benzimidazol-2-yl)pyrazin-2-amine;molecular hydrogen is sourced from PubChem (CID 160763805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).