(6aS)-2-[2-(3,5-difluorophenyl)imidazol-1-yl]-6a-ethyl-5-methanimidoyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-imine

C22H22F2N8 — CID 67122133

IUPAC(6aS)-2-[2-(3,5-difluorophenyl)imidazol-1-yl]-6a-ethyl-5-methanimidoyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-imine
SMILES[H]/N=C1\N(/C=N/[H])c2cnc(-n3ccnc3-c3cc(F)cc(F)c3)nc2N2CCCC[C@@]12CC
InChIInChI=1S/C22H22F2N8/c1-2-22-5-3-4-7-32(22)19-17(31(13-25)20(22)26)12-28-21(29-19)30-8-6-27-18(30)14-9-15(23)11-16(24)10-14/h6,8-13,25-26H,2-5,7H2,1H3/b25-13+,26-20-/t22-/m0/s1
InChIKeyZNZMMDIGKXHWBI-KUBYQIFLSA-N
MW436.47 g/mol
LogP4.15
Rot. Bonds4

About (6aS)-2-[2-(3,5-difluorophenyl)imidazol-1-yl]-6a-ethyl-5-methanimidoyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-imine

(6aS)-2-[2-(3,5-difluorophenyl)imidazol-1-yl]-6a-ethyl-5-methanimidoyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-imine (PubChem CID 67122133) has the molecular formula C22H22F2N8 and a molecular weight of 436.47 g/mol. Its IUPAC name is (6aS)-2-[2-(3,5-difluorophenyl)imidazol-1-yl]-6a-ethyl-5-methanimidoyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-imine.

Molecular Properties

Compound Name(6aS)-2-[2-(3,5-difluorophenyl)imidazol-1-yl]-6a-ethyl-5-methanimidoyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-imine
PubChem CID67122133
Molecular FormulaC22H22F2N8
Molecular Weight436.47 g/mol
Exact Mass436.19
IUPAC Name(6aS)-2-[2-(3,5-difluorophenyl)imidazol-1-yl]-6a-ethyl-5-methanimidoyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-imine
SMILES[H]/N=C1\N(/C=N/[H])c2cnc(-n3ccnc3-c3cc(F)cc(F)c3)nc2N2CCCC[C@@]12CC
InChIInChI=1S/C22H22F2N8/c1-2-22-5-3-4-7-32(22)19-17(31(13-25)20(22)26)12-28-21(29-19)30-8-6-27-18(30)14-9-15(23)11-16(24)10-14/h6,8-13,25-26H,2-5,7H2,1H3/b25-13+,26-20-/t22-/m0/s1
InChIKeyZNZMMDIGKXHWBI-KUBYQIFLSA-N
XLogP4.15
TPSA97.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-15-[2-(3,4,5-trifluorophenyl)imidazol-1-yl]-2,4,5,12,14,16-hexazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,13,15-pentaene
CID 67122155
(7R)-7-ethyl-15-[2-(3-fluorophenyl)imidazol-1-yl]-3-methyl-2,4,5,12,14,16-hexazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,13,15-pentaene
CID 67499566
7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methanimidoyl-8-(oxetan-3-yl)-7H-pteridin-6-imine
CID 123556404
6a-ethyl-2-[2-(3-fluorophenyl)imidazol-1-yl]-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-chloro-6a-ethyl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;2-(3-fluorophenyl)-1H-imidazole
CID 159887290
1-ethyl-5-methyl-10-(2-phenylimidazol-1-yl)-3,4,6,9,11,13-hexazatetracyclo[11.5.0.02,6.07,12]octadeca-2,4,7,9,11-pentaene
CID 66979625
(6aS)-6a-ethyl-5-methyl-2-[2-(3-pyridin-3-ylphenyl)imidazol-1-yl]-8,9-dihydro-7H-pyrrolo[2,1-h]pteridin-6-one
CID 58405346
6a-ethyl-5-methyl-2-(2-pyridin-2-ylimidazol-1-yl)-8,9-dihydro-7H-pyrrolo[2,1-h]pteridin-6-one
CID 67260386
2-[2-(5-chlorothiophen-2-yl)imidazol-1-yl]-6a-ethyl-5-methyl-8,9-dihydro-7H-pyrrolo[2,1-h]pteridin-6-one
CID 67261042
(7S)-7-ethyl-14-(2-pyridin-3-ylimidazol-1-yl)-2,4,5,11,13,15-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,12,14-pentaene
CID 67498611
(6aS)-6a-ethyl-2-imidazol-1-yl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;(6aR)-6a-ethyl-2-imidazol-1-yl-5-methyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-one;methane
CID 162104968
(7R)-7-ethyl-9-methyl-15-(2-phenylimidazol-1-yl)-2,4,5,9,12,14,16-heptazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,13,15-pentaene
CID 67499363
(7R)-8-(3,3-difluorocyclobutyl)-5-ethanimidoyl-7-ethyl-2-[2-(3-fluorophenyl)imidazol-1-yl]-7H-pteridin-6-imine
CID 162601949

Frequently Asked Questions

What is the IUPAC name of (6aS)-2-[2-(3,5-difluorophenyl)imidazol-1-yl]-6a-ethyl-5-methanimidoyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-imine?
The IUPAC name of (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) is (6aS)-2-[2-(3,5-difluorophenyl)imidazol-1-yl]-6a-ethyl-5-methanimidoyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-imine.
What is the SMILES notation for (6aS)-2-[2-(3,5-difluorophenyl)imidazol-1-yl]-6a-ethyl-5-methanimidoyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-imine?
The canonical SMILES for (6aS)-2-[2-(3,5-difluorophenyl)imidazol-1-yl]-6a-ethyl-5-methanimidoyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-imine is [H]/N=C1\N(/C=N/[H])c2cnc(-n3ccnc3-c3cc(F)cc(F)c3)nc2N2CCCC[C@@]12CC.
What is the InChIKey of (6aS)-2-[2-(3,5-difluorophenyl)imidazol-1-yl]-6a-ethyl-5-methanimidoyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-imine?
The InChIKey is ZNZMMDIGKXHWBI-KUBYQIFLSA-N. The full InChI is InChI=1S/C22H22F2N8/c1-2-22-5-3-4-7-32(22)19-17(31(13-25)20(22)26)12-28-21(29-19)30-8-6-27-18(30)14-9-15(23)11-16(24)10-14/h6,8-13,25-26H,2-5,7H2,1H3/b25-13+,26-20-/t22-/m0/s1.
What are the key properties of (6aS)-2-[2-(3,5-difluorophenyl)imidazol-1-yl]-6a-ethyl-5-methanimidoyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-imine?
(6aS)-2-[2-(3,5-difluorophenyl)imidazol-1-yl]-6a-ethyl-5-methanimidoyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-imine has a molecular weight of 436.47 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2-[2-(3,5-difluorophenyl)imidazol-1-yl]-6a-ethyl-5-methanimidoyl-7,8,9,10-tetrahydropyrido[2,1-h]pteridin-6-imine is sourced from PubChem (CID 67122133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).