5-[(4R)-6-(6-amino-3-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine;(4R)-8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;(4R)-8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[(4R)-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine

C73H70Br2N26O4 — CID 159227613

About 5-[(4R)-6-(6-amino-3-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine;(4R)-8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;(4R)-8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[(4R)-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine

5-[(4R)-6-(6-amino-3-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine;(4R)-8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;(4R)-8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[(4R)-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine (PubChem CID 159227613) has the molecular formula C73H70Br2N26O4 and a molecular weight of 1535.35 g/mol. Its IUPAC name is 5-[(4R)-6-(6-amino-3-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine;(4R)-8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;(4R)-8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[(4R)-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[(4R)-6-(6-amino-3-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine;(4R)-8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;(4R)-8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[(4R)-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine
• PubChem CID: 159227613
• Molecular Formula: C73H70Br2N26O4
• Molecular Weight: 1535.35 g/mol
• Exact Mass: 1532.44
• IUPAC Name: 5-[(4R)-6-(6-amino-3-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine;(4R)-8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;(4R)-8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[(4R)-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine
• SMILES: Cc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(N)nc1)C[C@H]2C.Cc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc([N+](=O)[O-])nc1)C[C@H]2C.Cc1nnc2n1-c1ccc(Br)cc1N(c1ccc([N+](=O)[O-])nc1)C[C@H]2C.Cc1nnc2n1-c1ccc(Br)cc1NC[C@H]2C
• InChI: InChI=1S/C22H20N8O2.C22H22N8.C17H15BrN6O2.C12H13BrN4/c1-13-12-28(17-5-8-21(25-11-17)30(31)32)19-9-15(16-4-7-20(23)24-10-16)3-6-18(19)29-14(2)26-27-22(13)29;1-13-12-29(17-5-8-21(24)26-11-17)19-9-15(16-4-7-20(23)25-10-16)3-6-18(19)30-14(2)27-28-22(13)30;1-10-9-22(13-4-6-16(19-8-13)24(25)26)15-7-12(18)3-5-14(15)23-11(2)20-21-17(10)23;1-7-6-14-10-5-9(13)3-4-11(10)17-8(2)15-16-12(7)17/h3-11,13H,12H2,1-2H3,(H2,23,24);3-11,13H,12H2,1-2H3,(H2,23,25)(H2,24,26);3-8,10H,9H2,1-2H3;3-5,7,14H,6H2,1-2H3/t2*13-;10-;7-/m1111/s1
• InChIKey: KSMKDYOZKQUQDF-UEGFKAOFSA-N
• XLogP: 13.99
• TPSA: 373.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 7
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1535.35
LogP ≤ 5	13.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-6-(6-amino-3-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine;(4R)-8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;(4R)-8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[(4R)-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine?

The IUPAC name of 5-[(4R)-6-(6-amino-3-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine;(4R)-8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;(4R)-8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[(4R)-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine (CID 159227613) is 5-[(4R)-6-(6-amino-3-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine;(4R)-8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;(4R)-8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[(4R)-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine.

What is the SMILES notation for 5-[(4R)-6-(6-amino-3-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine;(4R)-8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;(4R)-8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[(4R)-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine?

The canonical SMILES for 5-[(4R)-6-(6-amino-3-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine;(4R)-8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;(4R)-8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[(4R)-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine is Cc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(N)nc1)C[C@H]2C.Cc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc([N+](=O)[O-])nc1)C[C@H]2C.Cc1nnc2n1-c1ccc(Br)cc1N(c1ccc([N+](=O)[O-])nc1)C[C@H]2C.Cc1nnc2n1-c1ccc(Br)cc1NC[C@H]2C.

What is the InChIKey of 5-[(4R)-6-(6-amino-3-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine;(4R)-8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;(4R)-8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[(4R)-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine?

The InChIKey is KSMKDYOZKQUQDF-UEGFKAOFSA-N. The full InChI is InChI=1S/C22H20N8O2.C22H22N8.C17H15BrN6O2.C12H13BrN4/c1-13-12-28(17-5-8-21(25-11-17)30(31)32)19-9-15(16-4-7-20(23)24-10-16)3-6-18(19)29-14(2)26-27-22(13)29;1-13-12-29(17-5-8-21(24)26-11-17)19-9-15(16-4-7-20(23)25-10-16)3-6-18(19)30-14(2)27-28-22(13)30;1-10-9-22(13-4-6-16(19-8-13)24(25)26)15-7-12(18)3-5-14(15)23-11(2)20-21-17(10)23;1-7-6-14-10-5-9(13)3-4-11(10)17-8(2)15-16-12(7)17/h3-11,13H,12H2,1-2H3,(H2,23,24);3-11,13H,12H2,1-2H3,(H2,23,25)(H2,24,26);3-8,10H,9H2,1-2H3;3-5,7,14H,6H2,1-2H3/t2*13-;10-;7-/m1111/s1.

What are the key properties of 5-[(4R)-6-(6-amino-3-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine;(4R)-8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;(4R)-8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[(4R)-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine?

5-[(4R)-6-(6-amino-3-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine;(4R)-8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;(4R)-8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[(4R)-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine has a molecular weight of 1535.35 g/mol, XLogP of 13.99, 7 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4R)-6-(6-amino-3-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine;(4R)-8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;(4R)-8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[(4R)-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine is sourced from PubChem (CID 159227613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).