(2R,3S,5R)-5-[2-(1-amino-3-methyliminoprop-1-enyl)-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine

C21H26F2N6O — CID 144979474

IUPAC(2R,3S,5R)-5-[2-(1-amino-3-methyliminoprop-1-enyl)-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine
SMILESC/N=C/C=C(N)c1nc2c(n1C)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIInChI=1S/C21H26F2N6O/c1-26-6-5-16(24)21-27-18-9-29(10-19(18)28(21)2)13-8-17(25)20(30-11-13)14-7-12(22)3-4-15(14)23/h3-7,13,17,20H,8-11,24-25H2,1-2H3/b16-5?,26-6+/t13-,17+,20-/m1/s1
InChIKeyWOCDMRFPWVSNSW-ULRCGPDCSA-N
MW416.48 g/mol
LogP1.87
Rot. Bonds4

About (2R,3S,5R)-5-[2-(1-amino-3-methyliminoprop-1-enyl)-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine

(2R,3S,5R)-5-[2-(1-amino-3-methyliminoprop-1-enyl)-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine (PubChem CID 144979474) has the molecular formula C21H26F2N6O and a molecular weight of 416.48 g/mol. Its IUPAC name is (2R,3S,5R)-5-[2-(1-amino-3-methyliminoprop-1-enyl)-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine.

Molecular Properties

Compound Name(2R,3S,5R)-5-[2-(1-amino-3-methyliminoprop-1-enyl)-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine
PubChem CID144979474
Molecular FormulaC21H26F2N6O
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Name(2R,3S,5R)-5-[2-(1-amino-3-methyliminoprop-1-enyl)-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine
SMILESC/N=C/C=C(N)c1nc2c(n1C)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIInChI=1S/C21H26F2N6O/c1-26-6-5-16(24)21-27-18-9-29(10-19(18)28(21)2)13-8-17(25)20(30-11-13)14-7-12(22)3-4-15(14)23/h3-7,13,17,20H,8-11,24-25H2,1-2H3/b16-5?,26-6+/t13-,17+,20-/m1/s1
InChIKeyWOCDMRFPWVSNSW-ULRCGPDCSA-N
XLogP1.87
TPSA94.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-[2-(1-amino-3-methyliminoprop-1-enyl)-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine?
The IUPAC name of (2R,3S,5R)-5-[2-(1-amino-3-methyliminoprop-1-enyl)-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine (CID 144979474) is (2R,3S,5R)-5-[2-(1-amino-3-methyliminoprop-1-enyl)-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine.
What is the SMILES notation for (2R,3S,5R)-5-[2-(1-amino-3-methyliminoprop-1-enyl)-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine?
The canonical SMILES for (2R,3S,5R)-5-[2-(1-amino-3-methyliminoprop-1-enyl)-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine is C/N=C/C=C(N)c1nc2c(n1C)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2.
What is the InChIKey of (2R,3S,5R)-5-[2-(1-amino-3-methyliminoprop-1-enyl)-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine?
The InChIKey is WOCDMRFPWVSNSW-ULRCGPDCSA-N. The full InChI is InChI=1S/C21H26F2N6O/c1-26-6-5-16(24)21-27-18-9-29(10-19(18)28(21)2)13-8-17(25)20(30-11-13)14-7-12(22)3-4-15(14)23/h3-7,13,17,20H,8-11,24-25H2,1-2H3/b16-5?,26-6+/t13-,17+,20-/m1/s1.
What are the key properties of (2R,3S,5R)-5-[2-(1-amino-3-methyliminoprop-1-enyl)-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine?
(2R,3S,5R)-5-[2-(1-amino-3-methyliminoprop-1-enyl)-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine has a molecular weight of 416.48 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-[2-(1-amino-3-methyliminoprop-1-enyl)-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine is sourced from PubChem (CID 144979474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).