(Z)-1,1-difluoro-4-[5-[2-(2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)-4-pyridinyl]-1H-imidazol-2-yl]but-3-en-2-imine

C20H25F2N7S — CID 139358851

IUPAC(Z)-1,1-difluoro-4-[5-[2-(2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)-4-pyridinyl]-1H-imidazol-2-yl]but-3-en-2-imine
SMILES[H]/N=C(/C=C\c1ncc(-c2ccnc(N3CCN4CCN(SC)CC4C3)c2)[nH]1)C(F)F
InChIInChI=1S/C20H25F2N7S/c1-30-29-9-8-27-6-7-28(12-15(27)13-29)19-10-14(4-5-24-19)17-11-25-18(26-17)3-2-16(23)20(21)22/h2-5,10-11,15,20,23H,6-9,12-13H2,1H3,(H,25,26)/b3-2-,23-16-
InChIKeyAHZIMROVSUXSDX-PMFOLYODSA-N
MW433.53 g/mol
LogP2.85
Rot. Bonds6

About (Z)-1,1-difluoro-4-[5-[2-(2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)-4-pyridinyl]-1H-imidazol-2-yl]but-3-en-2-imine

(Z)-1,1-difluoro-4-[5-[2-(2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)-4-pyridinyl]-1H-imidazol-2-yl]but-3-en-2-imine (PubChem CID 139358851) has the molecular formula C20H25F2N7S and a molecular weight of 433.53 g/mol. Its IUPAC name is (Z)-1,1-difluoro-4-[5-[2-(2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)-4-pyridinyl]-1H-imidazol-2-yl]but-3-en-2-imine.

Molecular Properties

Compound Name(Z)-1,1-difluoro-4-[5-[2-(2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)-4-pyridinyl]-1H-imidazol-2-yl]but-3-en-2-imine
PubChem CID139358851
Molecular FormulaC20H25F2N7S
Molecular Weight433.53 g/mol
Exact Mass433.19
IUPAC Name(Z)-1,1-difluoro-4-[5-[2-(2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)-4-pyridinyl]-1H-imidazol-2-yl]but-3-en-2-imine
SMILES[H]/N=C(/C=C\c1ncc(-c2ccnc(N3CCN4CCN(SC)CC4C3)c2)[nH]1)C(F)F
InChIInChI=1S/C20H25F2N7S/c1-30-29-9-8-27-6-7-28(12-15(27)13-29)19-10-14(4-5-24-19)17-11-25-18(26-17)3-2-16(23)20(21)22/h2-5,10-11,15,20,23H,6-9,12-13H2,1H3,(H,25,26)/b3-2-,23-16-
InChIKeyAHZIMROVSUXSDX-PMFOLYODSA-N
XLogP2.85
TPSA75.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-1,1-difluoro-4-[5-[2-(2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)-4-pyridinyl]-1H-imidazol-2-yl]but-3-en-2-imine with MolForge

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Related Compounds

[4-[4-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]-1-methylpiperazin-2-yl]methanol
CID 139357877
N-[[1-[4-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperidin-3-yl]methyl]-N-methylmethanesulfinamide
CID 153330763
1-[4-[4-[2-[(Z)-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 153331068
(Z)-1,1-difluoro-4-[5-[5-(7-methylsulfanyl-1,7-diazaspiro[3.5]nonan-1-yl)-3-pyridinyl]-1H-imidazol-2-yl]but-3-en-2-imine
CID 139359043
1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-ethylpiperidin-3-amine;methylsulfanylmethane
CID 153330857
N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]thiohydroxylamine
CID 153331238
1-[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-4-methoxypiperidin-3-yl]-N-methylsulfanylmethanamine
CID 153331023
(Z)-1,1-difluoro-4-[5-[6-(1-imino-1,4-thiazinan-4-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]but-3-en-2-imine
CID 139358999
cyclopropanethiol;1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperidin-3-amine
CID 153330759
1-[4-[2-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]-4-pyridinyl]-6-methylmorpholin-2-yl]-N-methylsulfanylmethanamine
CID 153331272
1-[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-methylpiperazin-2-yl]-N-methylsulfanylmethanamine
CID 153331168
1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-ethylpiperidin-3-amine
CID 153330858

Frequently Asked Questions

What is the IUPAC name of (Z)-1,1-difluoro-4-[5-[2-(2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)-4-pyridinyl]-1H-imidazol-2-yl]but-3-en-2-imine?
The IUPAC name of (Z)-1,1-difluoro-4-[5-[2-(2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)-4-pyridinyl]-1H-imidazol-2-yl]but-3-en-2-imine (CID 139358851) is (Z)-1,1-difluoro-4-[5-[2-(2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)-4-pyridinyl]-1H-imidazol-2-yl]but-3-en-2-imine.
What is the SMILES notation for (Z)-1,1-difluoro-4-[5-[2-(2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)-4-pyridinyl]-1H-imidazol-2-yl]but-3-en-2-imine?
The canonical SMILES for (Z)-1,1-difluoro-4-[5-[2-(2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)-4-pyridinyl]-1H-imidazol-2-yl]but-3-en-2-imine is [H]/N=C(/C=C\c1ncc(-c2ccnc(N3CCN4CCN(SC)CC4C3)c2)[nH]1)C(F)F.
What is the InChIKey of (Z)-1,1-difluoro-4-[5-[2-(2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)-4-pyridinyl]-1H-imidazol-2-yl]but-3-en-2-imine?
The InChIKey is AHZIMROVSUXSDX-PMFOLYODSA-N. The full InChI is InChI=1S/C20H25F2N7S/c1-30-29-9-8-27-6-7-28(12-15(27)13-29)19-10-14(4-5-24-19)17-11-25-18(26-17)3-2-16(23)20(21)22/h2-5,10-11,15,20,23H,6-9,12-13H2,1H3,(H,25,26)/b3-2-,23-16-.
What are the key properties of (Z)-1,1-difluoro-4-[5-[2-(2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)-4-pyridinyl]-1H-imidazol-2-yl]but-3-en-2-imine?
(Z)-1,1-difluoro-4-[5-[2-(2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)-4-pyridinyl]-1H-imidazol-2-yl]but-3-en-2-imine has a molecular weight of 433.53 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1-difluoro-4-[5-[2-(2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl)-4-pyridinyl]-1H-imidazol-2-yl]but-3-en-2-imine is sourced from PubChem (CID 139358851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).