5-bromo-3-(bromomethyl)pyridin-2-amine;(3S)-7-bromo-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine;(3S)-7-bromo-3-methyl-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (3S)-7-bromo-3-methyl-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylate;ethyl (2S)-2-[(2-amino-5-bromo-3-pyridinyl)methylamino]propanoate;methane;(E)-N-methyl-N-[(3-methyl-3a,7a-dihydro-1-benzofuran-2-yl)methyl]-3-[(3S)-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;2,2,2-trifluoroacetaldehyde;hydrobromide

C79H114Br7F3N18O8 — CID 159191779

About 5-bromo-3-(bromomethyl)pyridin-2-amine;(3S)-7-bromo-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine;(3S)-7-bromo-3-methyl-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (3S)-7-bromo-3-methyl-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylate;ethyl (2S)-2-[(2-amino-5-bromo-3-pyridinyl)methylamino]propanoate;methane;(E)-N-methyl-N-[(3-methyl-3a,7a-dihydro-1-benzofuran-2-yl)methyl]-3-[(3S)-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;2,2,2-trifluoroacetaldehyde;hydrobromide

5-bromo-3-(bromomethyl)pyridin-2-amine;(3S)-7-bromo-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine;(3S)-7-bromo-3-methyl-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (3S)-7-bromo-3-methyl-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylate;ethyl (2S)-2-[(2-amino-5-bromo-3-pyridinyl)methylamino]propanoate;methane;(E)-N-methyl-N-[(3-methyl-3a,7a-dihydro-1-benzofuran-2-yl)methyl]-3-[(3S)-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;2,2,2-trifluoroacetaldehyde;hydrobromide (PubChem CID 159191779) has the molecular formula C79H114Br7F3N18O8 and a molecular weight of 2060.22 g/mol. Its IUPAC name is 5-bromo-3-(bromomethyl)pyridin-2-amine;(3S)-7-bromo-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine;(3S)-7-bromo-3-methyl-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (3S)-7-bromo-3-methyl-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylate;ethyl (2S)-2-[(2-amino-5-bromo-3-pyridinyl)methylamino]propanoate;methane;(E)-N-methyl-N-[(3-methyl-3a,7a-dihydro-1-benzofuran-2-yl)methyl]-3-[(3S)-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;2,2,2-trifluoroacetaldehyde;hydrobromide.

Molecular Properties

• Compound Name: 5-bromo-3-(bromomethyl)pyridin-2-amine;(3S)-7-bromo-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine;(3S)-7-bromo-3-methyl-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (3S)-7-bromo-3-methyl-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylate;ethyl (2S)-2-[(2-amino-5-bromo-3-pyridinyl)methylamino]propanoate;methane;(E)-N-methyl-N-[(3-methyl-3a,7a-dihydro-1-benzofuran-2-yl)methyl]-3-[(3S)-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;2,2,2-trifluoroacetaldehyde;hydrobromide
• PubChem CID: 159191779
• Molecular Formula: C79H114Br7F3N18O8
• Molecular Weight: 2060.22 g/mol
• Exact Mass: 2052.33
• IUPAC Name: 5-bromo-3-(bromomethyl)pyridin-2-amine;(3S)-7-bromo-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine;(3S)-7-bromo-3-methyl-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (3S)-7-bromo-3-methyl-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylate;ethyl (2S)-2-[(2-amino-5-bromo-3-pyridinyl)methylamino]propanoate;methane;(E)-N-methyl-N-[(3-methyl-3a,7a-dihydro-1-benzofuran-2-yl)methyl]-3-[(3S)-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;2,2,2-trifluoroacetaldehyde;hydrobromide
• SMILES: Br.C.C.C.C.C.CC1=C(CN(C)C(=O)/C=C/c2cnc3c(c2)CN[C@@H](C)CN3)OC2C=CC=CC12.CCOC(=O)[C@H](C)NCc1cc(Br)cnc1N.C[C@@H]1NCc2cc(Br)cnc2NC1=O.C[C@H]1CNc2ncc(Br)cc2CN1.C[C@H]1CNc2ncc(Br)cc2CN1C(=O)OC(C)(C)C.Nc1ncc(Br)cc1CBr.O=CC(F)(F)F
• InChI: InChI=1S/C23H28N4O2.C14H20BrN3O2.C11H16BrN3O2.C9H10BrN3O.C9H12BrN3.C6H6Br2N2.C2HF3O.5CH4.BrH/c1-15-11-25-23-18(13-24-15)10-17(12-26-23)8-9-22(28)27(3)14-21-16(2)19-6-4-5-7-20(19)29-21;1-9-6-16-12-10(5-11(15)7-17-12)8-18(9)13(19)20-14(2,3)4;1-3-17-11(16)7(2)14-5-8-4-9(12)6-15-10(8)13;1-5-9(14)13-8-6(3-11-5)2-7(10)4-12-8;1-6-3-12-9-7(4-11-6)2-8(10)5-13-9;7-2-4-1-5(8)3-10-6(4)9;3-2(4,5)1-6;;;;;;/h4-10,12,15,19-20,24H,11,13-14H2,1-3H3,(H,25,26);5,7,9H,6,8H2,1-4H3,(H,16,17);4,6-7,14H,3,5H2,1-2H3,(H2,13,15);2,4-5,11H,3H2,1H3,(H,12,13,14);2,5-6,11H,3-4H2,1H3,(H,12,13);1,3H,2H2,(H2,9,10);1H;5*1H4;1H/b9-8+;;;;;;;;;;;;/t15-,19?,20?;9-;7-;5-;6-;;;;;;;;/m00000......../s1
• InChIKey: YAWPRLNHNJMVSH-PRYRWFPOSA-N
• XLogP: 17.58
• TPSA: 345.14 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 10
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2060.22
LogP ≤ 5	17.58
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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;(3S)-7-bromo-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine;(3S)-7-bromo-3-methyl-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (3S)-7-bromo-3-methyl-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylate;ethyl (2S)-2-[(2-amino-5-bromo-3-pyridinyl)methylamino]propanoate;methane;(E)-N-methyl-N-[(3-methyl-3a,7a-dihydro-1-benzofuran-2-yl)methyl]-3-[(3S)-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;2,2,2-trifluoroacetaldehyde;hydrobromide?

The IUPAC name of 5-bromo-3-(bromomethyl)pyridin-2-amine;(3S)-7-bromo-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine;(3S)-7-bromo-3-methyl-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (3S)-7-bromo-3-methyl-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylate;ethyl (2S)-2-[(2-amino-5-bromo-3-pyridinyl)methylamino]propanoate;methane;(E)-N-methyl-N-[(3-methyl-3a,7a-dihydro-1-benzofuran-2-yl)methyl]-3-[(3S)-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;2,2,2-trifluoroacetaldehyde;hydrobromide (CID 159191779) is 5-bromo-3-(bromomethyl)pyridin-2-amine;(3S)-7-bromo-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine;(3S)-7-bromo-3-methyl-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (3S)-7-bromo-3-methyl-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylate;ethyl (2S)-2-[(2-amino-5-bromo-3-pyridinyl)methylamino]propanoate;methane;(E)-N-methyl-N-[(3-methyl-3a,7a-dihydro-1-benzofuran-2-yl)methyl]-3-[(3S)-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;2,2,2-trifluoroacetaldehyde;hydrobromide.

What is the SMILES notation for 5-bromo-3-(bromomethyl)pyridin-2-amine;(3S)-7-bromo-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine;(3S)-7-bromo-3-methyl-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (3S)-7-bromo-3-methyl-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylate;ethyl (2S)-2-[(2-amino-5-bromo-3-pyridinyl)methylamino]propanoate;methane;(E)-N-methyl-N-[(3-methyl-3a,7a-dihydro-1-benzofuran-2-yl)methyl]-3-[(3S)-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;2,2,2-trifluoroacetaldehyde;hydrobromide?

The canonical SMILES for 5-bromo-3-(bromomethyl)pyridin-2-amine;(3S)-7-bromo-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine;(3S)-7-bromo-3-methyl-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (3S)-7-bromo-3-methyl-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylate;ethyl (2S)-2-[(2-amino-5-bromo-3-pyridinyl)methylamino]propanoate;methane;(E)-N-methyl-N-[(3-methyl-3a,7a-dihydro-1-benzofuran-2-yl)methyl]-3-[(3S)-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;2,2,2-trifluoroacetaldehyde;hydrobromide is Br.C.C.C.C.C.CC1=C(CN(C)C(=O)/C=C/c2cnc3c(c2)CN[C@@H](C)CN3)OC2C=CC=CC12.CCOC(=O)[C@H](C)NCc1cc(Br)cnc1N.C[C@@H]1NCc2cc(Br)cnc2NC1=O.C[C@H]1CNc2ncc(Br)cc2CN1.C[C@H]1CNc2ncc(Br)cc2CN1C(=O)OC(C)(C)C.Nc1ncc(Br)cc1CBr.O=CC(F)(F)F.

What is the InChIKey of 5-bromo-3-(bromomethyl)pyridin-2-amine;(3S)-7-bromo-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine;(3S)-7-bromo-3-methyl-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (3S)-7-bromo-3-methyl-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylate;ethyl (2S)-2-[(2-amino-5-bromo-3-pyridinyl)methylamino]propanoate;methane;(E)-N-methyl-N-[(3-methyl-3a,7a-dihydro-1-benzofuran-2-yl)methyl]-3-[(3S)-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;2,2,2-trifluoroacetaldehyde;hydrobromide?

The InChIKey is YAWPRLNHNJMVSH-PRYRWFPOSA-N. The full InChI is InChI=1S/C23H28N4O2.C14H20BrN3O2.C11H16BrN3O2.C9H10BrN3O.C9H12BrN3.C6H6Br2N2.C2HF3O.5CH4.BrH/c1-15-11-25-23-18(13-24-15)10-17(12-26-23)8-9-22(28)27(3)14-21-16(2)19-6-4-5-7-20(19)29-21;1-9-6-16-12-10(5-11(15)7-17-12)8-18(9)13(19)20-14(2,3)4;1-3-17-11(16)7(2)14-5-8-4-9(12)6-15-10(8)13;1-5-9(14)13-8-6(3-11-5)2-7(10)4-12-8;1-6-3-12-9-7(4-11-6)2-8(10)5-13-9;7-2-4-1-5(8)3-10-6(4)9;3-2(4,5)1-6;;;;;;/h4-10,12,15,19-20,24H,11,13-14H2,1-3H3,(H,25,26);5,7,9H,6,8H2,1-4H3,(H,16,17);4,6-7,14H,3,5H2,1-2H3,(H2,13,15);2,4-5,11H,3H2,1H3,(H,12,13,14);2,5-6,11H,3-4H2,1H3,(H,12,13);1,3H,2H2,(H2,9,10);1H;5*1H4;1H/b9-8+;;;;;;;;;;;;/t15-,19?,20?;9-;7-;5-;6-;;;;;;;;/m00000......../s1.

What are the key properties of 5-bromo-3-(bromomethyl)pyridin-2-amine;(3S)-7-bromo-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine;(3S)-7-bromo-3-methyl-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (3S)-7-bromo-3-methyl-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylate;ethyl (2S)-2-[(2-amino-5-bromo-3-pyridinyl)methylamino]propanoate;methane;(E)-N-methyl-N-[(3-methyl-3a,7a-dihydro-1-benzofuran-2-yl)methyl]-3-[(3S)-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;2,2,2-trifluoroacetaldehyde;hydrobromide?

5-bromo-3-(bromomethyl)pyridin-2-amine;(3S)-7-bromo-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine;(3S)-7-bromo-3-methyl-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (3S)-7-bromo-3-methyl-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylate;ethyl (2S)-2-[(2-amino-5-bromo-3-pyridinyl)methylamino]propanoate;methane;(E)-N-methyl-N-[(3-methyl-3a,7a-dihydro-1-benzofuran-2-yl)methyl]-3-[(3S)-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;2,2,2-trifluoroacetaldehyde;hydrobromide has a molecular weight of 2060.22 g/mol, XLogP of 17.58, 10 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-(bromomethyl)pyridin-2-amine;(3S)-7-bromo-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepine;(3S)-7-bromo-3-methyl-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one;tert-butyl (3S)-7-bromo-3-methyl-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepine-4-carboxylate;ethyl (2S)-2-[(2-amino-5-bromo-3-pyridinyl)methylamino]propanoate;methane;(E)-N-methyl-N-[(3-methyl-3a,7a-dihydro-1-benzofuran-2-yl)methyl]-3-[(3S)-3-methyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enamide;2,2,2-trifluoroacetaldehyde;hydrobromide is sourced from PubChem (CID 159191779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).