7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methanimidoyl-8-(oxetan-3-yl)-7H-pteridin-6-imine

C21H21FN8O — CID 123556404

IUPAC7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methanimidoyl-8-(oxetan-3-yl)-7H-pteridin-6-imine
SMILES[H]/N=C1/C(CC)N(C2COC2)c2nc(-n3ccnc3-c3ccc(F)cc3)ncc2N1/C=N/[H]
InChIInChI=1S/C21H21FN8O/c1-2-16-18(24)29(12-23)17-9-26-21(27-20(17)30(16)15-10-31-11-15)28-8-7-25-19(28)13-3-5-14(22)6-4-13/h3-9,12,15-16,23-24H,2,10-11H2,1H3/b23-12+,24-18-
InChIKeyDEBKLAPLPMVWIS-VYQCIMFSSA-N
MW420.45 g/mol
LogP2.86
Rot. Bonds5

About 7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methanimidoyl-8-(oxetan-3-yl)-7H-pteridin-6-imine

7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methanimidoyl-8-(oxetan-3-yl)-7H-pteridin-6-imine (PubChem CID 123556404) has the molecular formula C21H21FN8O and a molecular weight of 420.45 g/mol. Its IUPAC name is 7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methanimidoyl-8-(oxetan-3-yl)-7H-pteridin-6-imine.

Molecular Properties

Compound Name7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methanimidoyl-8-(oxetan-3-yl)-7H-pteridin-6-imine
PubChem CID123556404
Molecular FormulaC21H21FN8O
Molecular Weight420.45 g/mol
Exact Mass420.18
IUPAC Name7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methanimidoyl-8-(oxetan-3-yl)-7H-pteridin-6-imine
SMILES[H]/N=C1/C(CC)N(C2COC2)c2nc(-n3ccnc3-c3ccc(F)cc3)ncc2N1/C=N/[H]
InChIInChI=1S/C21H21FN8O/c1-2-16-18(24)29(12-23)17-9-26-21(27-20(17)30(16)15-10-31-11-15)28-8-7-25-19(28)13-3-5-14(22)6-4-13/h3-9,12,15-16,23-24H,2,10-11H2,1H3/b23-12+,24-18-
InChIKeyDEBKLAPLPMVWIS-VYQCIMFSSA-N
XLogP2.86
TPSA107.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(7R)-7-ethyl-5-methyl-8-(oxetan-3-yl)-2-(2-phenylimidazol-1-yl)-7H-pteridin-6-one
CID 58405849
(7R)-8-(3,3-difluorocyclobutyl)-5-ethanimidoyl-7-ethyl-2-[2-(3-fluorophenyl)imidazol-1-yl]-7H-pteridin-6-imine
CID 162601949
8-(3,3-difluorocyclopentyl)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-7H-pteridin-6-one
CID 71602777
(7R)-8-cyclopentyl-7-ethyl-6-imino-5-methanimidoyl-7H-pteridin-2-amine
CID 143563235
(6aS)-2-[2-(3,5-difluorophenyl)imidazol-1-yl]-6a-ethyl-5-methanimidoyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-imine
CID 67122133
(4R)-4-ethyl-5-(oxolan-3-yl)-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979484
(7R)-8-cyclobutyl-7-ethyl-5-methyl-2-[2-(4-methylphenyl)imidazol-1-yl]-7H-pteridin-6-one
CID 58405723
5-(cyclopropylmethyl)-4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979445
5-(cyclopropylmethyl)-4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67499259
7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(4-methylphenyl)-7H-pteridin-6-one
CID 163636551
7-ethyl-5-methyl-8-(oxan-4-yl)-2-(2-pyridin-4-ylimidazol-1-yl)-7H-pteridin-6-one
CID 67261650
7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-phenyl-7H-pteridin-6-one
CID 58405510

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methanimidoyl-8-(oxetan-3-yl)-7H-pteridin-6-imine?
The IUPAC name of 7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methanimidoyl-8-(oxetan-3-yl)-7H-pteridin-6-imine (CID 123556404) is 7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methanimidoyl-8-(oxetan-3-yl)-7H-pteridin-6-imine.
What is the SMILES notation for 7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methanimidoyl-8-(oxetan-3-yl)-7H-pteridin-6-imine?
The canonical SMILES for 7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methanimidoyl-8-(oxetan-3-yl)-7H-pteridin-6-imine is [H]/N=C1/C(CC)N(C2COC2)c2nc(-n3ccnc3-c3ccc(F)cc3)ncc2N1/C=N/[H].
What is the InChIKey of 7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methanimidoyl-8-(oxetan-3-yl)-7H-pteridin-6-imine?
The InChIKey is DEBKLAPLPMVWIS-VYQCIMFSSA-N. The full InChI is InChI=1S/C21H21FN8O/c1-2-16-18(24)29(12-23)17-9-26-21(27-20(17)30(16)15-10-31-11-15)28-8-7-25-19(28)13-3-5-14(22)6-4-13/h3-9,12,15-16,23-24H,2,10-11H2,1H3/b23-12+,24-18-.
What are the key properties of 7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methanimidoyl-8-(oxetan-3-yl)-7H-pteridin-6-imine?
7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methanimidoyl-8-(oxetan-3-yl)-7H-pteridin-6-imine has a molecular weight of 420.45 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methanimidoyl-8-(oxetan-3-yl)-7H-pteridin-6-imine is sourced from PubChem (CID 123556404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).