[4-[[8-[2-[[8-[6-(dimethylamino)-3-pyridinyl]-2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-methylamino]pyrimidin-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone

C44H42N15O4+ — CID 91012414

About [4-[[8-[2-[[8-[6-(dimethylamino)-3-pyridinyl]-2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-methylamino]pyrimidin-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone

[4-[[8-[2-[[8-[6-(dimethylamino)-3-pyridinyl]-2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-methylamino]pyrimidin-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone (PubChem CID 91012414) has the molecular formula C44H42N15O4+ and a molecular weight of 844.92 g/mol. Its IUPAC name is [4-[[8-[2-[[8-[6-(dimethylamino)-3-pyridinyl]-2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-methylamino]pyrimidin-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[[8-[2-[[8-[6-(dimethylamino)-3-pyridinyl]-2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-methylamino]pyrimidin-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone
• PubChem CID: 91012414
• Molecular Formula: C44H42N15O4+
• Molecular Weight: 844.92 g/mol
• Exact Mass: 844.35
• IUPAC Name: [4-[[8-[2-[[8-[6-(dimethylamino)-3-pyridinyl]-2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-methylamino]pyrimidin-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone
• SMILES: CN(C)c1ccc(-c2cccn3c2nc(Nc2ccc(C(=O)N4CC(O)C4)cc2)[n+]3N(C)c2ncc(-c3cccn4nc(Nc5ccc(C(=O)N6CC(O)C6)cc5)nc34)cn2)cn1
• InChI: InChI=1S/C44H41N15O4/c1-53(2)37-17-12-29(20-45-37)35-7-5-19-58-39(35)51-44(49-32-15-10-28(11-16-32)41(63)56-25-34(61)26-56)59(58)54(3)43-46-21-30(22-47-43)36-6-4-18-57-38(36)50-42(52-57)48-31-13-8-27(9-14-31)40(62)55-23-33(60)24-55/h4-22,33-34,60-61H,23-26H2,1-3H3,(H,48,52,62)/p+1
• InChIKey: JHCXCVIXBFVSLB-UHFFFAOYSA-O
• XLogP: 3.27
• TPSA: 201.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.92
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[8-[2-[[8-[6-(dimethylamino)-3-pyridinyl]-2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-methylamino]pyrimidin-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone?

The IUPAC name of [4-[[8-[2-[[8-[6-(dimethylamino)-3-pyridinyl]-2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-methylamino]pyrimidin-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone (CID 91012414) is [4-[[8-[2-[[8-[6-(dimethylamino)-3-pyridinyl]-2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-methylamino]pyrimidin-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone.

What is the SMILES notation for [4-[[8-[2-[[8-[6-(dimethylamino)-3-pyridinyl]-2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-methylamino]pyrimidin-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone?

The canonical SMILES for [4-[[8-[2-[[8-[6-(dimethylamino)-3-pyridinyl]-2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-methylamino]pyrimidin-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone is CN(C)c1ccc(-c2cccn3c2nc(Nc2ccc(C(=O)N4CC(O)C4)cc2)[n+]3N(C)c2ncc(-c3cccn4nc(Nc5ccc(C(=O)N6CC(O)C6)cc5)nc34)cn2)cn1.

What is the InChIKey of [4-[[8-[2-[[8-[6-(dimethylamino)-3-pyridinyl]-2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-methylamino]pyrimidin-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone?

The InChIKey is JHCXCVIXBFVSLB-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H41N15O4/c1-53(2)37-17-12-29(20-45-37)35-7-5-19-58-39(35)51-44(49-32-15-10-28(11-16-32)41(63)56-25-34(61)26-56)59(58)54(3)43-46-21-30(22-47-43)36-6-4-18-57-38(36)50-42(52-57)48-31-13-8-27(9-14-31)40(62)55-23-33(60)24-55/h4-22,33-34,60-61H,23-26H2,1-3H3,(H,48,52,62)/p+1.

What are the key properties of [4-[[8-[2-[[8-[6-(dimethylamino)-3-pyridinyl]-2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-methylamino]pyrimidin-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone?

[4-[[8-[2-[[8-[6-(dimethylamino)-3-pyridinyl]-2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-methylamino]pyrimidin-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone has a molecular weight of 844.92 g/mol, XLogP of 3.27, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[8-[2-[[8-[6-(dimethylamino)-3-pyridinyl]-2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-methylamino]pyrimidin-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone is sourced from PubChem (CID 91012414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).