N-[(Z)-2-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-[4-[6-(3-methylsulfonylimidazolidin-1-yl)-2-pyridinyl]pyrimidin-2-yl]ethenyl]methanimine

C21H22F2N8O2S — CID 153330692

IUPACN-[(Z)-2-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-[4-[6-(3-methylsulfonylimidazolidin-1-yl)-2-pyridinyl]pyrimidin-2-yl]ethenyl]methanimine
SMILESC=N/C=C(/c1nccc(-c2cccc(N3CCN(S(C)(=O)=O)C3)n2)n1)N1C=C(C(F)F)N=CC1
InChIInChI=1S/C21H22F2N8O2S/c1-24-12-18(29-9-8-25-17(13-29)20(22)23)21-26-7-6-16(28-21)15-4-3-5-19(27-15)30-10-11-31(14-30)34(2,32)33/h3-8,12-13,20H,1,9-11,14H2,2H3/b18-12-
InChIKeyYOCMTMVTTBDHFR-PDGQHHTCSA-N
MW488.52 g/mol
LogP2.07
Rot. Bonds7

About N-[(Z)-2-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-[4-[6-(3-methylsulfonylimidazolidin-1-yl)-2-pyridinyl]pyrimidin-2-yl]ethenyl]methanimine

N-[(Z)-2-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-[4-[6-(3-methylsulfonylimidazolidin-1-yl)-2-pyridinyl]pyrimidin-2-yl]ethenyl]methanimine (PubChem CID 153330692) has the molecular formula C21H22F2N8O2S and a molecular weight of 488.52 g/mol. Its IUPAC name is N-[(Z)-2-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-[4-[6-(3-methylsulfonylimidazolidin-1-yl)-2-pyridinyl]pyrimidin-2-yl]ethenyl]methanimine.

Molecular Properties

Compound NameN-[(Z)-2-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-[4-[6-(3-methylsulfonylimidazolidin-1-yl)-2-pyridinyl]pyrimidin-2-yl]ethenyl]methanimine
PubChem CID153330692
Molecular FormulaC21H22F2N8O2S
Molecular Weight488.52 g/mol
Exact Mass488.16
IUPAC NameN-[(Z)-2-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-[4-[6-(3-methylsulfonylimidazolidin-1-yl)-2-pyridinyl]pyrimidin-2-yl]ethenyl]methanimine
SMILESC=N/C=C(/c1nccc(-c2cccc(N3CCN(S(C)(=O)=O)C3)n2)n1)N1C=C(C(F)F)N=CC1
InChIInChI=1S/C21H22F2N8O2S/c1-24-12-18(29-9-8-25-17(13-29)20(22)23)21-26-7-6-16(28-21)15-4-3-5-19(27-15)30-10-11-31(14-30)34(2,32)33/h3-8,12-13,20H,1,9-11,14H2,2H3/b18-12-
InChIKeyYOCMTMVTTBDHFR-PDGQHHTCSA-N
XLogP2.07
TPSA107.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 N-[(Z)-2-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-[4-[6-(3-methylsulfonylimidazolidin-1-yl)-2-pyridinyl]pyrimidin-2-yl]ethenyl]methanimine?
The IUPAC name of N-[(Z)-2-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-[4-[6-(3-methylsulfonylimidazolidin-1-yl)-2-pyridinyl]pyrimidin-2-yl]ethenyl]methanimine (CID 153330692) is N-[(Z)-2-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-[4-[6-(3-methylsulfonylimidazolidin-1-yl)-2-pyridinyl]pyrimidin-2-yl]ethenyl]methanimine.
What is the SMILES notation for N-[(Z)-2-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-[4-[6-(3-methylsulfonylimidazolidin-1-yl)-2-pyridinyl]pyrimidin-2-yl]ethenyl]methanimine?
The canonical SMILES for N-[(Z)-2-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-[4-[6-(3-methylsulfonylimidazolidin-1-yl)-2-pyridinyl]pyrimidin-2-yl]ethenyl]methanimine is C=N/C=C(/c1nccc(-c2cccc(N3CCN(S(C)(=O)=O)C3)n2)n1)N1C=C(C(F)F)N=CC1.
What is the InChIKey of N-[(Z)-2-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-[4-[6-(3-methylsulfonylimidazolidin-1-yl)-2-pyridinyl]pyrimidin-2-yl]ethenyl]methanimine?
The InChIKey is YOCMTMVTTBDHFR-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H22F2N8O2S/c1-24-12-18(29-9-8-25-17(13-29)20(22)23)21-26-7-6-16(28-21)15-4-3-5-19(27-15)30-10-11-31(14-30)34(2,32)33/h3-8,12-13,20H,1,9-11,14H2,2H3/b18-12-.
What are the key properties of N-[(Z)-2-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-[4-[6-(3-methylsulfonylimidazolidin-1-yl)-2-pyridinyl]pyrimidin-2-yl]ethenyl]methanimine?
N-[(Z)-2-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-[4-[6-(3-methylsulfonylimidazolidin-1-yl)-2-pyridinyl]pyrimidin-2-yl]ethenyl]methanimine has a molecular weight of 488.52 g/mol, XLogP of 2.07, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-[5-(difluoromethyl)-2H-pyrazin-1-yl]-2-[4-[6-(3-methylsulfonylimidazolidin-1-yl)-2-pyridinyl]pyrimidin-2-yl]ethenyl]methanimine is sourced from PubChem (CID 153330692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).