5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-13-methyl-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one;methyl 1-[(2-amino-5-bromo-3-pyridinyl)methyl]-4-methylpiperazine-2-carboxylate;methyl (E)-3-(13-methyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoate;methyl 1-methylpiperidine-3-carboxylate;(E)-3-(13-methyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoic acid

C70H93Br4N19O11 — CID 158741899

About 5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-13-methyl-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one;methyl 1-[(2-amino-5-bromo-3-pyridinyl)methyl]-4-methylpiperazine-2-carboxylate;methyl (E)-3-(13-methyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoate;methyl 1-methylpiperidine-3-carboxylate;(E)-3-(13-methyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoic acid

5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-13-methyl-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one;methyl 1-[(2-amino-5-bromo-3-pyridinyl)methyl]-4-methylpiperazine-2-carboxylate;methyl (E)-3-(13-methyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoate;methyl 1-methylpiperidine-3-carboxylate;(E)-3-(13-methyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoic acid (PubChem CID 158741899) has the molecular formula C70H93Br4N19O11 and a molecular weight of 1696.25 g/mol. Its IUPAC name is 5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-13-methyl-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one;methyl 1-[(2-amino-5-bromo-3-pyridinyl)methyl]-4-methylpiperazine-2-carboxylate;methyl (E)-3-(13-methyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoate;methyl 1-methylpiperidine-3-carboxylate;(E)-3-(13-methyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoic acid.

Molecular Properties

• Compound Name: 5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-13-methyl-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one;methyl 1-[(2-amino-5-bromo-3-pyridinyl)methyl]-4-methylpiperazine-2-carboxylate;methyl (E)-3-(13-methyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoate;methyl 1-methylpiperidine-3-carboxylate;(E)-3-(13-methyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoic acid
• PubChem CID: 158741899
• Molecular Formula: C70H93Br4N19O11
• Molecular Weight: 1696.25 g/mol
• Exact Mass: 1691.40
• IUPAC Name: 5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-13-methyl-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one;methyl 1-[(2-amino-5-bromo-3-pyridinyl)methyl]-4-methylpiperazine-2-carboxylate;methyl (E)-3-(13-methyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoate;methyl 1-methylpiperidine-3-carboxylate;(E)-3-(13-methyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoic acid
• SMILES: CN1CCN2Cc3cc(/C=C/C(=O)O)cnc3NC(=O)C2C1.CN1CCN2Cc3cc(Br)cnc3NC(=O)C2C1.COC(=O)/C=C/c1cnc2c(c1)CN1CCN(C)CC1C(=O)N2.COC(=O)C1CCCN(C)C1.COC(=O)C1CN(C)CCN1Cc1cc(Br)cnc1N.Nc1ncc(Br)cc1CBr
• InChI: InChI=1S/C16H20N4O3.C15H18N4O3.C13H19BrN4O2.C12H15BrN4O.C8H15NO2.C6H6Br2N2/c1-19-5-6-20-9-12-7-11(3-4-14(21)23-2)8-17-15(12)18-16(22)13(20)10-19;1-18-4-5-19-8-11-6-10(2-3-13(20)21)7-16-14(11)17-15(22)12(19)9-18;1-17-3-4-18(11(8-17)13(19)20-2)7-9-5-10(14)6-16-12(9)15;1-16-2-3-17-6-8-4-9(13)5-14-11(8)15-12(18)10(17)7-16;1-9-5-3-4-7(6-9)8(10)11-2;7-2-4-1-5(8)3-10-6(4)9/h3-4,7-8,13H,5-6,9-10H2,1-2H3,(H,17,18,22);2-3,6-7,12H,4-5,8-9H2,1H3,(H,20,21)(H,16,17,22);5-6,11H,3-4,7-8H2,1-2H3,(H2,15,16);4-5,10H,2-3,6-7H2,1H3,(H,14,15,18);7H,3-6H2,1-2H3;1,3H,2H2,(H2,9,10)/b4-3+;3-2+
• InChIKey: IMKAALWUTOETLU-YRHBAHGWSA-N
• XLogP: 5.03
• TPSA: 349.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 9
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1696.25
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-13-methyl-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one;methyl 1-[(2-amino-5-bromo-3-pyridinyl)methyl]-4-methylpiperazine-2-carboxylate;methyl (E)-3-(13-methyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoate;methyl 1-methylpiperidine-3-carboxylate;(E)-3-(13-methyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoic acid?

The IUPAC name of 5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-13-methyl-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one;methyl 1-[(2-amino-5-bromo-3-pyridinyl)methyl]-4-methylpiperazine-2-carboxylate;methyl (E)-3-(13-methyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoate;methyl 1-methylpiperidine-3-carboxylate;(E)-3-(13-methyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoic acid (CID 158741899) is 5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-13-methyl-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one;methyl 1-[(2-amino-5-bromo-3-pyridinyl)methyl]-4-methylpiperazine-2-carboxylate;methyl (E)-3-(13-methyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoate;methyl 1-methylpiperidine-3-carboxylate;(E)-3-(13-methyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoic acid.

What is the SMILES notation for 5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-13-methyl-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one;methyl 1-[(2-amino-5-bromo-3-pyridinyl)methyl]-4-methylpiperazine-2-carboxylate;methyl (E)-3-(13-methyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoate;methyl 1-methylpiperidine-3-carboxylate;(E)-3-(13-methyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoic acid?

The canonical SMILES for 5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-13-methyl-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one;methyl 1-[(2-amino-5-bromo-3-pyridinyl)methyl]-4-methylpiperazine-2-carboxylate;methyl (E)-3-(13-methyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoate;methyl 1-methylpiperidine-3-carboxylate;(E)-3-(13-methyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoic acid is CN1CCN2Cc3cc(/C=C/C(=O)O)cnc3NC(=O)C2C1.CN1CCN2Cc3cc(Br)cnc3NC(=O)C2C1.COC(=O)/C=C/c1cnc2c(c1)CN1CCN(C)CC1C(=O)N2.COC(=O)C1CCCN(C)C1.COC(=O)C1CN(C)CCN1Cc1cc(Br)cnc1N.Nc1ncc(Br)cc1CBr.

What is the InChIKey of 5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-13-methyl-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one;methyl 1-[(2-amino-5-bromo-3-pyridinyl)methyl]-4-methylpiperazine-2-carboxylate;methyl (E)-3-(13-methyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoate;methyl 1-methylpiperidine-3-carboxylate;(E)-3-(13-methyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoic acid?

The InChIKey is IMKAALWUTOETLU-YRHBAHGWSA-N. The full InChI is InChI=1S/C16H20N4O3.C15H18N4O3.C13H19BrN4O2.C12H15BrN4O.C8H15NO2.C6H6Br2N2/c1-19-5-6-20-9-12-7-11(3-4-14(21)23-2)8-17-15(12)18-16(22)13(20)10-19;1-18-4-5-19-8-11-6-10(2-3-13(20)21)7-16-14(11)17-15(22)12(19)9-18;1-17-3-4-18(11(8-17)13(19)20-2)7-9-5-10(14)6-16-12(9)15;1-16-2-3-17-6-8-4-9(13)5-14-11(8)15-12(18)10(17)7-16;1-9-5-3-4-7(6-9)8(10)11-2;7-2-4-1-5(8)3-10-6(4)9/h3-4,7-8,13H,5-6,9-10H2,1-2H3,(H,17,18,22);2-3,6-7,12H,4-5,8-9H2,1H3,(H,20,21)(H,16,17,22);5-6,11H,3-4,7-8H2,1-2H3,(H2,15,16);4-5,10H,2-3,6-7H2,1H3,(H,14,15,18);7H,3-6H2,1-2H3;1,3H,2H2,(H2,9,10)/b4-3+;3-2+;;;;.

What are the key properties of 5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-13-methyl-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one;methyl 1-[(2-amino-5-bromo-3-pyridinyl)methyl]-4-methylpiperazine-2-carboxylate;methyl (E)-3-(13-methyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoate;methyl 1-methylpiperidine-3-carboxylate;(E)-3-(13-methyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoic acid?

5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-13-methyl-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one;methyl 1-[(2-amino-5-bromo-3-pyridinyl)methyl]-4-methylpiperazine-2-carboxylate;methyl (E)-3-(13-methyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoate;methyl 1-methylpiperidine-3-carboxylate;(E)-3-(13-methyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoic acid has a molecular weight of 1696.25 g/mol, XLogP of 5.03, 9 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-13-methyl-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-10-one;methyl 1-[(2-amino-5-bromo-3-pyridinyl)methyl]-4-methylpiperazine-2-carboxylate;methyl (E)-3-(13-methyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoate;methyl 1-methylpiperidine-3-carboxylate;(E)-3-(13-methyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoic acid is sourced from PubChem (CID 158741899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).