5-[(6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N'-[amino(methyl)amino]-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide;ethane

C25H42F2N8O — CID 144979355

About 5-[(6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N'-[amino(methyl)amino]-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide;ethane

5-[(6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N'-[amino(methyl)amino]-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide;ethane (PubChem CID 144979355) has the molecular formula C25H42F2N8O and a molecular weight of 508.66 g/mol. Its IUPAC name is 5-[(6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N'-[amino(methyl)amino]-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide;ethane.

Molecular Properties

• Compound Name: 5-[(6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N'-[amino(methyl)amino]-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide;ethane
• PubChem CID: 144979355
• Molecular Formula: C25H42F2N8O
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.34
• IUPAC Name: 5-[(6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N'-[amino(methyl)amino]-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide;ethane
• SMILES: CC.CC.CC(C)n1c(/C(N)=N/N(C)N)nc2c1CN(C1CO[C@H](c3cc(F)ccc3F)C(N)C1)C2
• InChI: InChI=1S/C21H30F2N8O.2C2H6/c1-11(2)31-18-9-30(8-17(18)27-21(31)20(25)28-29(3)26)13-7-16(24)19(32-10-13)14-6-12(22)4-5-15(14)23;2*1-2/h4-6,11,13,16,19H,7-10,24,26H2,1-3H3,(H2,25,28);2*1-2H3/t13?,16?,19-;;/m1../s1
• InChIKey: ISNVOCFBLIQUBD-FNWHOGJCSA-N
• XLogP: 3.39
• TPSA: 123.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N'-[amino(methyl)amino]-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide;ethane?

The IUPAC name of 5-[(6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N'-[amino(methyl)amino]-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide;ethane (CID 144979355) is 5-[(6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N'-[amino(methyl)amino]-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide;ethane.

What is the SMILES notation for 5-[(6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N'-[amino(methyl)amino]-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide;ethane?

The canonical SMILES for 5-[(6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N'-[amino(methyl)amino]-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide;ethane is CC.CC.CC(C)n1c(/C(N)=N/N(C)N)nc2c1CN(C1CO[C@H](c3cc(F)ccc3F)C(N)C1)C2.

What is the InChIKey of 5-[(6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N'-[amino(methyl)amino]-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide;ethane?

The InChIKey is ISNVOCFBLIQUBD-FNWHOGJCSA-N. The full InChI is InChI=1S/C21H30F2N8O.2C2H6/c1-11(2)31-18-9-30(8-17(18)27-21(31)20(25)28-29(3)26)13-7-16(24)19(32-10-13)14-6-12(22)4-5-15(14)23;2*1-2/h4-6,11,13,16,19H,7-10,24,26H2,1-3H3,(H2,25,28);2*1-2H3/t13?,16?,19-;;/m1../s1.

What are the key properties of 5-[(6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N'-[amino(methyl)amino]-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide;ethane?

5-[(6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N'-[amino(methyl)amino]-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide;ethane has a molecular weight of 508.66 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N'-[amino(methyl)amino]-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide;ethane is sourced from PubChem (CID 144979355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).