8-amino-2-(5-bromofuran-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-6-ium-6-carboxamide;8-amino-2-(5-bromofuran-2-yl)-N-ethyl-N-(2-pyridin-2-ylethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide;8-amino-2-(5-bromofuran-2-yl)-N-methyl-N-propyl-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide;1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]-N,N-diethylpiperidine-3-carboxamide;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(3,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(2-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(2-methylpiperidin-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(3-methylpiperidin-1-yl)methanone

C139H146Br8N44O18+2 — CID 157213121

IUPAC8-amino-2-(5-bromofuran-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-6-ium-6-carboxamide;8-amino-2-(5-bromofuran-2-yl)-N-ethyl-N-(2-pyridin-2-ylethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide;8-amino-2-(5-bromofuran-2-yl)-N-methyl-N-propyl-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide;1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]-N,N-diethylpiperidine-3-carboxamide;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(3,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(2-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(2-methylpiperidin-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCC1=CC(C)CN(C(=O)c2cc(N)c3nc(-c4ccc(Br)o4)nn3c2)C1.CC1CCC=[N+]1C(=O)c1cc(N)c2nc(-c3ccc(Br)o3)nn2c1.CC1CCCCN1C(=O)c1cc(N)c2nc(-c3ccc(Br)o3)nn2c1.CC1CCCN(C(=O)c2cc(N)c3nc(-c4ccc(Br)o4)nn3c2)C1.CCCN(C)C(=O)c1cc(N)c2nc(-c3ccc(Br)o3)nn2c1.CCN(CC)C(=O)C1CCCN(C(=O)c2cc(N)c3nc(-c4ccc(Br)o4)nn3c2)C1.CCN(CCc1ccccn1)C(=O)c1cc(N)c2nc(-c3ccc(Br)o3)nn2c1.CN(C)C(=O)CN(C)C(=O)[n+]1cc(N)c2nc(-c3ccc(Br)o3)nn2c1
InChIInChI=1S/C21H25BrN6O3.C20H19BrN6O2.C18H18BrN5O2.2C17H18BrN5O2.C16H15BrN5O2.C15H17BrN7O3.C15H16BrN5O2/c1-3-26(4-2)20(29)13-6-5-9-27(11-13)21(30)14-10-15(23)19-24-18(25-28(19)12-14)16-7-8-17(22)31-16;1-2-26(10-8-14-5-3-4-9-23-14)20(28)13-11-15(22)19-24-18(25-27(19)12-13)16-6-7-17(21)29-16;1-10-5-11(2)8-23(7-10)18(25)12-6-13(20)17-21-16(22-24(17)9-12)14-3-4-15(19)26-14;1-10-3-2-6-22(8-10)17(24)11-7-12(19)16-20-15(21-23(16)9-11)13-4-5-14(18)25-13;1-10-4-2-3-7-22(10)17(24)11-8-12(19)16-20-15(21-23(16)9-11)13-5-6-14(18)25-13;1-9-3-2-6-21(9)16(23)10-7-11(18)15-19-14(20-22(15)8-10)12-4-5-13(17)24-12;1-20(2)12(24)7-21(3)15(25)22-6-9(17)14-18-13(19-23(14)8-22)10-4-5-11(16)26-10;1-3-6-20(2)15(22)9-7-10(17)14-18-13(19-21(14)8-9)11-4-5-12(16)23-11/h7-8,10,12-13H,3-6,9,11,23H2,1-2H3;3-7,9,11-12H,2,8,10,22H2,1H3;3-6,9-10H,7-8,20H2,1-2H3;4-5,7,9-10H,2-3,6,8,19H2,1H3;5-6,8-10H,2-4,7,19H2,1H3;4-9H,2-3,18H2,1H3;4-6,8H,7,17H2,1-3H3;4-5,7-8H,3,6,17H2,1-2H3/q;;;;;2*+1;
InChIKeyZIPCIIVIILINBH-UHFFFAOYSA-N
MW3360.22 g/mol
LogP22.58
Rot. Bonds26

About 8-amino-2-(5-bromofuran-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-6-ium-6-carboxamide;8-amino-2-(5-bromofuran-2-yl)-N-ethyl-N-(2-pyridin-2-ylethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide;8-amino-2-(5-bromofuran-2-yl)-N-methyl-N-propyl-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide;1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]-N,N-diethylpiperidine-3-carboxamide;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(3,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(2-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(2-methylpiperidin-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(3-methylpiperidin-1-yl)methanone

8-amino-2-(5-bromofuran-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-6-ium-6-carboxamide;8-amino-2-(5-bromofuran-2-yl)-N-ethyl-N-(2-pyridin-2-ylethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide;8-amino-2-(5-bromofuran-2-yl)-N-methyl-N-propyl-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide;1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]-N,N-diethylpiperidine-3-carboxamide;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(3,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(2-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(2-methylpiperidin-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(3-methylpiperidin-1-yl)methanone (PubChem CID 157213121) has the molecular formula C139H146Br8N44O18+2 and a molecular weight of 3360.22 g/mol. Its IUPAC name is 8-amino-2-(5-bromofuran-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-6-ium-6-carboxamide;8-amino-2-(5-bromofuran-2-yl)-N-ethyl-N-(2-pyridin-2-ylethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide;8-amino-2-(5-bromofuran-2-yl)-N-methyl-N-propyl-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide;1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]-N,N-diethylpiperidine-3-carboxamide;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(3,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(2-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(2-methylpiperidin-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name8-amino-2-(5-bromofuran-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-6-ium-6-carboxamide;8-amino-2-(5-bromofuran-2-yl)-N-ethyl-N-(2-pyridin-2-ylethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide;8-amino-2-(5-bromofuran-2-yl)-N-methyl-N-propyl-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide;1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]-N,N-diethylpiperidine-3-carboxamide;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(3,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(2-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(2-methylpiperidin-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(3-methylpiperidin-1-yl)methanone
PubChem CID157213121
Molecular FormulaC139H146Br8N44O18+2
Molecular Weight3360.22 g/mol
Exact Mass3350.53
IUPAC Name8-amino-2-(5-bromofuran-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-6-ium-6-carboxamide;8-amino-2-(5-bromofuran-2-yl)-N-ethyl-N-(2-pyridin-2-ylethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide;8-amino-2-(5-bromofuran-2-yl)-N-methyl-N-propyl-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide;1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]-N,N-diethylpiperidine-3-carboxamide;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(3,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(2-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(2-methylpiperidin-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCC1=CC(C)CN(C(=O)c2cc(N)c3nc(-c4ccc(Br)o4)nn3c2)C1.CC1CCC=[N+]1C(=O)c1cc(N)c2nc(-c3ccc(Br)o3)nn2c1.CC1CCCCN1C(=O)c1cc(N)c2nc(-c3ccc(Br)o3)nn2c1.CC1CCCN(C(=O)c2cc(N)c3nc(-c4ccc(Br)o4)nn3c2)C1.CCCN(C)C(=O)c1cc(N)c2nc(-c3ccc(Br)o3)nn2c1.CCN(CC)C(=O)C1CCCN(C(=O)c2cc(N)c3nc(-c4ccc(Br)o4)nn3c2)C1.CCN(CCc1ccccn1)C(=O)c1cc(N)c2nc(-c3ccc(Br)o3)nn2c1.CN(C)C(=O)CN(C)C(=O)[n+]1cc(N)c2nc(-c3ccc(Br)o3)nn2c1
InChIInChI=1S/C21H25BrN6O3.C20H19BrN6O2.C18H18BrN5O2.2C17H18BrN5O2.C16H15BrN5O2.C15H17BrN7O3.C15H16BrN5O2/c1-3-26(4-2)20(29)13-6-5-9-27(11-13)21(30)14-10-15(23)19-24-18(25-28(19)12-14)16-7-8-17(22)31-16;1-2-26(10-8-14-5-3-4-9-23-14)20(28)13-11-15(22)19-24-18(25-27(19)12-13)16-6-7-17(21)29-16;1-10-5-11(2)8-23(7-10)18(25)12-6-13(20)17-21-16(22-24(17)9-12)14-3-4-15(19)26-14;1-10-3-2-6-22(8-10)17(24)11-7-12(19)16-20-15(21-23(16)9-11)13-4-5-14(18)25-13;1-10-4-2-3-7-22(10)17(24)11-8-12(19)16-20-15(21-23(16)9-11)13-5-6-14(18)25-13;1-9-3-2-6-21(9)16(23)10-7-11(18)15-19-14(20-22(15)8-10)12-4-5-13(17)24-12;1-20(2)12(24)7-21(3)15(25)22-6-9(17)14-18-13(19-23(14)8-22)10-4-5-11(16)26-10;1-3-6-20(2)15(22)9-7-10(17)14-18-13(19-21(14)8-9)11-4-5-12(16)23-11/h7-8,10,12-13H,3-6,9,11,23H2,1-2H3;3-7,9,11-12H,2,8,10,22H2,1H3;3-6,9-10H,7-8,20H2,1-2H3;4-5,7,9-10H,2-3,6,8,19H2,1H3;5-6,8-10H,2-4,7,19H2,1H3;4-9H,2-3,18H2,1H3;4-6,8H,7,17H2,1-3H3;4-5,7-8H,3,6,17H2,1-2H3/q;;;;;2*+1;
InChIKeyZIPCIIVIILINBH-UHFFFAOYSA-N
XLogP22.58
TPSA774.44 Ų
H-Bond Donors8
H-Bond Acceptors51
Rotatable Bonds26
Heavy Atoms209
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003360.22
LogP ≤ 522.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 8-amino-2-(5-bromofuran-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-6-ium-6-carboxamide;8-amino-2-(5-bromofuran-2-yl)-N-ethyl-N-(2-pyridin-2-ylethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide;8-amino-2-(5-bromofuran-2-yl)-N-methyl-N-propyl-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide;1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]-N,N-diethylpiperidine-3-carboxamide;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(3,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(2-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(2-methylpiperidin-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(3-methylpiperidin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-amino-2-(5-bromofuran-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-6-ium-6-carboxamide;8-amino-2-(5-bromofuran-2-yl)-N-ethyl-N-(2-pyridin-2-ylethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide;8-amino-2-(5-bromofuran-2-yl)-N-methyl-N-propyl-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide;1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]-N,N-diethylpiperidine-3-carboxamide;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(3,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(2-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(2-methylpiperidin-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of 8-amino-2-(5-bromofuran-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-6-ium-6-carboxamide;8-amino-2-(5-bromofuran-2-yl)-N-ethyl-N-(2-pyridin-2-ylethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide;8-amino-2-(5-bromofuran-2-yl)-N-methyl-N-propyl-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide;1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]-N,N-diethylpiperidine-3-carboxamide;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(3,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(2-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(2-methylpiperidin-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(3-methylpiperidin-1-yl)methanone (CID 157213121) is 8-amino-2-(5-bromofuran-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-6-ium-6-carboxamide;8-amino-2-(5-bromofuran-2-yl)-N-ethyl-N-(2-pyridin-2-ylethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide;8-amino-2-(5-bromofuran-2-yl)-N-methyl-N-propyl-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide;1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]-N,N-diethylpiperidine-3-carboxamide;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(3,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(2-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(2-methylpiperidin-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for 8-amino-2-(5-bromofuran-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-6-ium-6-carboxamide;8-amino-2-(5-bromofuran-2-yl)-N-ethyl-N-(2-pyridin-2-ylethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide;8-amino-2-(5-bromofuran-2-yl)-N-methyl-N-propyl-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide;1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]-N,N-diethylpiperidine-3-carboxamide;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(3,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(2-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(2-methylpiperidin-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for 8-amino-2-(5-bromofuran-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-6-ium-6-carboxamide;8-amino-2-(5-bromofuran-2-yl)-N-ethyl-N-(2-pyridin-2-ylethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide;8-amino-2-(5-bromofuran-2-yl)-N-methyl-N-propyl-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide;1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]-N,N-diethylpiperidine-3-carboxamide;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(3,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(2-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(2-methylpiperidin-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(3-methylpiperidin-1-yl)methanone is CC1=CC(C)CN(C(=O)c2cc(N)c3nc(-c4ccc(Br)o4)nn3c2)C1.CC1CCC=[N+]1C(=O)c1cc(N)c2nc(-c3ccc(Br)o3)nn2c1.CC1CCCCN1C(=O)c1cc(N)c2nc(-c3ccc(Br)o3)nn2c1.CC1CCCN(C(=O)c2cc(N)c3nc(-c4ccc(Br)o4)nn3c2)C1.CCCN(C)C(=O)c1cc(N)c2nc(-c3ccc(Br)o3)nn2c1.CCN(CC)C(=O)C1CCCN(C(=O)c2cc(N)c3nc(-c4ccc(Br)o4)nn3c2)C1.CCN(CCc1ccccn1)C(=O)c1cc(N)c2nc(-c3ccc(Br)o3)nn2c1.CN(C)C(=O)CN(C)C(=O)[n+]1cc(N)c2nc(-c3ccc(Br)o3)nn2c1.
What is the InChIKey of 8-amino-2-(5-bromofuran-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-6-ium-6-carboxamide;8-amino-2-(5-bromofuran-2-yl)-N-ethyl-N-(2-pyridin-2-ylethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide;8-amino-2-(5-bromofuran-2-yl)-N-methyl-N-propyl-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide;1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]-N,N-diethylpiperidine-3-carboxamide;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(3,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(2-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(2-methylpiperidin-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(3-methylpiperidin-1-yl)methanone?
The InChIKey is ZIPCIIVIILINBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN6O3.C20H19BrN6O2.C18H18BrN5O2.2C17H18BrN5O2.C16H15BrN5O2.C15H17BrN7O3.C15H16BrN5O2/c1-3-26(4-2)20(29)13-6-5-9-27(11-13)21(30)14-10-15(23)19-24-18(25-28(19)12-14)16-7-8-17(22)31-16;1-2-26(10-8-14-5-3-4-9-23-14)20(28)13-11-15(22)19-24-18(25-27(19)12-13)16-6-7-17(21)29-16;1-10-5-11(2)8-23(7-10)18(25)12-6-13(20)17-21-16(22-24(17)9-12)14-3-4-15(19)26-14;1-10-3-2-6-22(8-10)17(24)11-7-12(19)16-20-15(21-23(16)9-11)13-4-5-14(18)25-13;1-10-4-2-3-7-22(10)17(24)11-8-12(19)16-20-15(21-23(16)9-11)13-5-6-14(18)25-13;1-9-3-2-6-21(9)16(23)10-7-11(18)15-19-14(20-22(15)8-10)12-4-5-13(17)24-12;1-20(2)12(24)7-21(3)15(25)22-6-9(17)14-18-13(19-23(14)8-22)10-4-5-11(16)26-10;1-3-6-20(2)15(22)9-7-10(17)14-18-13(19-21(14)8-9)11-4-5-12(16)23-11/h7-8,10,12-13H,3-6,9,11,23H2,1-2H3;3-7,9,11-12H,2,8,10,22H2,1H3;3-6,9-10H,7-8,20H2,1-2H3;4-5,7,9-10H,2-3,6,8,19H2,1H3;5-6,8-10H,2-4,7,19H2,1H3;4-9H,2-3,18H2,1H3;4-6,8H,7,17H2,1-3H3;4-5,7-8H,3,6,17H2,1-2H3/q;;;;;2*+1;.
What are the key properties of 8-amino-2-(5-bromofuran-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-6-ium-6-carboxamide;8-amino-2-(5-bromofuran-2-yl)-N-ethyl-N-(2-pyridin-2-ylethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide;8-amino-2-(5-bromofuran-2-yl)-N-methyl-N-propyl-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide;1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]-N,N-diethylpiperidine-3-carboxamide;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(3,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(2-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(2-methylpiperidin-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(3-methylpiperidin-1-yl)methanone?
8-amino-2-(5-bromofuran-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-6-ium-6-carboxamide;8-amino-2-(5-bromofuran-2-yl)-N-ethyl-N-(2-pyridin-2-ylethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide;8-amino-2-(5-bromofuran-2-yl)-N-methyl-N-propyl-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide;1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]-N,N-diethylpiperidine-3-carboxamide;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(3,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(2-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(2-methylpiperidin-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(3-methylpiperidin-1-yl)methanone has a molecular weight of 3360.22 g/mol, XLogP of 22.58, 26 rotatable bonds, 8 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-2-(5-bromofuran-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-6-ium-6-carboxamide;8-amino-2-(5-bromofuran-2-yl)-N-ethyl-N-(2-pyridin-2-ylethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide;8-amino-2-(5-bromofuran-2-yl)-N-methyl-N-propyl-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide;1-[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbonyl]-N,N-diethylpiperidine-3-carboxamide;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(3,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(2-methyl-3,4-dihydro-2H-pyrrol-1-ium-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(2-methylpiperidin-1-yl)methanone;[8-amino-2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 157213121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).