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

C21H30F2N8O — CID 144979413

IUPAC5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N-hydrazinyl-N-methyl-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide
SMILES[H]/N=C(/c1nc2c(n1C(C)C)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2)N(C)NN
InChIInChI=1S/C21H30F2N8O/c1-11(2)31-18-9-30(8-17(18)27-21(31)20(25)29(3)28-26)13-7-16(24)19(32-10-13)14-6-12(22)4-5-15(14)23/h4-6,11,13,16,19,25,28H,7-10,24,26H2,1-3H3/b25-20-/t13-,16+,19-/m1/s1
InChIKeyGMTKZUFUUGBQRY-ZIVVLFFFSA-N
MW448.52 g/mol
LogP1.55
Rot. Bonds5

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

5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N-hydrazinyl-N-methyl-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide (PubChem CID 144979413) has the molecular formula C21H30F2N8O and a molecular weight of 448.52 g/mol. Its IUPAC name is 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N-hydrazinyl-N-methyl-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide.

Molecular Properties

Compound Name5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N-hydrazinyl-N-methyl-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide
PubChem CID144979413
Molecular FormulaC21H30F2N8O
Molecular Weight448.52 g/mol
Exact Mass448.25
IUPAC Name5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N-hydrazinyl-N-methyl-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide
SMILES[H]/N=C(/c1nc2c(n1C(C)C)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2)N(C)NN
InChIInChI=1S/C21H30F2N8O/c1-11(2)31-18-9-30(8-17(18)27-21(31)20(25)29(3)28-26)13-7-16(24)19(32-10-13)14-6-12(22)4-5-15(14)23/h4-6,11,13,16,19,25,28H,7-10,24,26H2,1-3H3/b25-20-/t13-,16+,19-/m1/s1
InChIKeyGMTKZUFUUGBQRY-ZIVVLFFFSA-N
XLogP1.55
TPSA121.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N-hydrazinyl-N-methyl-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide?
The IUPAC name of 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N-hydrazinyl-N-methyl-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide (CID 144979413) is 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N-hydrazinyl-N-methyl-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide.
What is the SMILES notation for 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N-hydrazinyl-N-methyl-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide?
The canonical SMILES for 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N-hydrazinyl-N-methyl-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide is [H]/N=C(/c1nc2c(n1C(C)C)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2)N(C)NN.
What is the InChIKey of 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N-hydrazinyl-N-methyl-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide?
The InChIKey is GMTKZUFUUGBQRY-ZIVVLFFFSA-N. The full InChI is InChI=1S/C21H30F2N8O/c1-11(2)31-18-9-30(8-17(18)27-21(31)20(25)29(3)28-26)13-7-16(24)19(32-10-13)14-6-12(22)4-5-15(14)23/h4-6,11,13,16,19,25,28H,7-10,24,26H2,1-3H3/b25-20-/t13-,16+,19-/m1/s1.
What are the key properties of 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N-hydrazinyl-N-methyl-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide?
5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N-hydrazinyl-N-methyl-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide has a molecular weight of 448.52 g/mol, XLogP of 1.55, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N-hydrazinyl-N-methyl-3-propan-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboximidamide is sourced from PubChem (CID 144979413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).