6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-[3-[5-(trideuteriomethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[1.1.1]pentanyl]quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid

C26H25ClN6O4 — CID 176864931

About 6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-[3-[5-(trideuteriomethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[1.1.1]pentanyl]quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-[3-[5-(trideuteriomethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[1.1.1]pentanyl]quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 176864931) has the molecular formula C26H25ClN6O4 and a molecular weight of 524.00 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-[3-[5-(trideuteriomethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[1.1.1]pentanyl]quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-[3-[5-(trideuteriomethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[1.1.1]pentanyl]quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 176864931
• Molecular Formula: C26H25ClN6O4
• Molecular Weight: 524.00 g/mol
• Exact Mass: 523.18
• IUPAC Name: 6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-[3-[5-(trideuteriomethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[1.1.1]pentanyl]quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: [2H]C([2H])([2H])c1nc(C23CC(c4nc5c([C@@H](C)Nc6ccc(Cl)nc6C(=O)O)cc(C)cc5c(=O)n4C)(C2)C3)no1
• InChI: InChI=1S/C26H25ClN6O4/c1-12-7-15(13(2)28-17-5-6-18(27)30-20(17)22(35)36)19-16(8-12)21(34)33(4)24(31-19)26-9-25(10-26,11-26)23-29-14(3)37-32-23/h5-8,13,28H,9-11H2,1-4H3,(H,35,36)/t13-,25?,26?/m1/s1/i3D3
• InChIKey: CEWHEKXLDZPWHM-TXAPLPRZSA-N
• XLogP: 4.23
• TPSA: 136.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.00
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-[3-[5-(trideuteriomethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[1.1.1]pentanyl]quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-[3-[5-(trideuteriomethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[1.1.1]pentanyl]quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 176864931) is 6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-[3-[5-(trideuteriomethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[1.1.1]pentanyl]quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-[3-[5-(trideuteriomethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[1.1.1]pentanyl]quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-[3-[5-(trideuteriomethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[1.1.1]pentanyl]quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid is [2H]C([2H])([2H])c1nc(C23CC(c4nc5c([C@@H](C)Nc6ccc(Cl)nc6C(=O)O)cc(C)cc5c(=O)n4C)(C2)C3)no1.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-[3-[5-(trideuteriomethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[1.1.1]pentanyl]quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The InChIKey is CEWHEKXLDZPWHM-TXAPLPRZSA-N. The full InChI is InChI=1S/C26H25ClN6O4/c1-12-7-15(13(2)28-17-5-6-18(27)30-20(17)22(35)36)19-16(8-12)21(34)33(4)24(31-19)26-9-25(10-26,11-26)23-29-14(3)37-32-23/h5-8,13,28H,9-11H2,1-4H3,(H,35,36)/t13-,25?,26?/m1/s1/i3D3.

What are the key properties of 6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-[3-[5-(trideuteriomethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[1.1.1]pentanyl]quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-[3-[5-(trideuteriomethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[1.1.1]pentanyl]quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 524.00 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-[3-[5-(trideuteriomethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[1.1.1]pentanyl]quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 176864931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).