2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzamide

C21H23N7O4 — CID 135493113

About 2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzamide

2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzamide (PubChem CID 135493113) has the molecular formula C21H23N7O4 and a molecular weight of 437.46 g/mol. Its IUPAC name is 2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzamide.

Molecular Properties

• Compound Name: 2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzamide
• PubChem CID: 135493113
• Molecular Formula: C21H23N7O4
• Molecular Weight: 437.46 g/mol
• Exact Mass: 437.18
• IUPAC Name: 2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzamide
• SMILES: CC[C@@H](Nc1nc2nonc2nc1Nc1cccc(C(=O)N(C)C)c1O)c1ccc(C)o1
• InChI: InChI=1S/C21H23N7O4/c1-5-13(15-10-9-11(2)31-15)22-17-18(25-20-19(24-17)26-32-27-20)23-14-8-6-7-12(16(14)29)21(30)28(3)4/h6-10,13,29H,5H2,1-4H3,(H,22,24,26)(H,23,25,27)/t13-/m1/s1
• InChIKey: WVDJJVHQQHGEHT-CYBMUJFWSA-N
• XLogP: 3.63
• TPSA: 142.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.46
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzamide?

The IUPAC name of 2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzamide (CID 135493113) is 2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzamide.

What is the SMILES notation for 2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzamide?

The canonical SMILES for 2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzamide is CC[C@@H](Nc1nc2nonc2nc1Nc1cccc(C(=O)N(C)C)c1O)c1ccc(C)o1.

What is the InChIKey of 2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzamide?

The InChIKey is WVDJJVHQQHGEHT-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H23N7O4/c1-5-13(15-10-9-11(2)31-15)22-17-18(25-20-19(24-17)26-32-27-20)23-14-8-6-7-12(16(14)29)21(30)28(3)4/h6-10,13,29H,5H2,1-4H3,(H,22,24,26)(H,23,25,27)/t13-/m1/s1.

What are the key properties of 2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzamide?

2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzamide has a molecular weight of 437.46 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N,N-dimethyl-3-[[5-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzamide is sourced from PubChem (CID 135493113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).