(E)-4-cyclohexylimino-1,1-difluoro-3-N-[1-(2-methoxypyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]but-2-ene-2,3-diamine;ethane;propane

C24H38F2N6O — CID 156823345

IUPAC(E)-4-cyclohexylimino-1,1-difluoro-3-N-[1-(2-methoxypyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]but-2-ene-2,3-diamine;ethane;propane
SMILESC=C(NC(/C=N/C1CCCCC1)=C(/N)C(F)F)c1c(OC)nn2cccnc12.CC.CCC
InChIInChI=1S/C19H24F2N6O.C3H8.C2H6/c1-12(15-18-23-9-6-10-27(18)26-19(15)28-2)25-14(16(22)17(20)21)11-24-13-7-4-3-5-8-13;1-3-2;1-2/h6,9-11,13,17,25H,1,3-5,7-8,22H2,2H3;3H2,1-2H3;1-2H3/b16-14+,24-11+;;
InChIKeyOBHOYFDCDPLIJO-HIDINLEVSA-N
MW464.61 g/mol
LogP5.58
Rot. Bonds7

About (E)-4-cyclohexylimino-1,1-difluoro-3-N-[1-(2-methoxypyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]but-2-ene-2,3-diamine;ethane;propane

(E)-4-cyclohexylimino-1,1-difluoro-3-N-[1-(2-methoxypyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]but-2-ene-2,3-diamine;ethane;propane (PubChem CID 156823345) has the molecular formula C24H38F2N6O and a molecular weight of 464.61 g/mol. Its IUPAC name is (E)-4-cyclohexylimino-1,1-difluoro-3-N-[1-(2-methoxypyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]but-2-ene-2,3-diamine;ethane;propane.

Molecular Properties

Compound Name(E)-4-cyclohexylimino-1,1-difluoro-3-N-[1-(2-methoxypyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]but-2-ene-2,3-diamine;ethane;propane
PubChem CID156823345
Molecular FormulaC24H38F2N6O
Molecular Weight464.61 g/mol
Exact Mass464.31
IUPAC Name(E)-4-cyclohexylimino-1,1-difluoro-3-N-[1-(2-methoxypyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]but-2-ene-2,3-diamine;ethane;propane
SMILESC=C(NC(/C=N/C1CCCCC1)=C(/N)C(F)F)c1c(OC)nn2cccnc12.CC.CCC
InChIInChI=1S/C19H24F2N6O.C3H8.C2H6/c1-12(15-18-23-9-6-10-27(18)26-19(15)28-2)25-14(16(22)17(20)21)11-24-13-7-4-3-5-8-13;1-3-2;1-2/h6,9-11,13,17,25H,1,3-5,7-8,22H2,2H3;3H2,1-2H3;1-2H3/b16-14+,24-11+;;
InChIKeyOBHOYFDCDPLIJO-HIDINLEVSA-N
XLogP5.58
TPSA89.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-4-cyclohexylimino-1,1-difluoro-3-N-[1-(2-methoxypyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]but-2-ene-2,3-diamine;ethane;propane with MolForge

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Related Compounds

N-(4,4-difluorocyclohexyl)-4-methoxy-6-(3-methylpyrazol-1-yl)pyrimidin-2-amine
CID 132206704
N-(4,4-difluorocyclohexyl)-2-(3-methoxypyrazol-1-yl)-6-methylpyrimidin-4-amine
CID 132207303
N-(4,4-difluorocyclohexyl)-6-methoxy-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine
CID 139319894
5-(difluoromethoxy)-N-piperidin-4-yl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 171798343
(E)-4-cyclohexylimino-1,1-difluoro-3-N-[1-(2-methoxypyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]but-2-ene-2,3-diamine
CID 156823346
N-[(2-methoxypyrazolo[1,5-a]pyrimidin-3-yl)methyl]-3,3-dimethylbut-1-en-2-amine
CID 129034013

Frequently Asked Questions

What is the IUPAC name of (E)-4-cyclohexylimino-1,1-difluoro-3-N-[1-(2-methoxypyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]but-2-ene-2,3-diamine;ethane;propane?
The IUPAC name of (E)-4-cyclohexylimino-1,1-difluoro-3-N-[1-(2-methoxypyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]but-2-ene-2,3-diamine;ethane;propane (CID 156823345) is (E)-4-cyclohexylimino-1,1-difluoro-3-N-[1-(2-methoxypyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]but-2-ene-2,3-diamine;ethane;propane.
What is the SMILES notation for (E)-4-cyclohexylimino-1,1-difluoro-3-N-[1-(2-methoxypyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]but-2-ene-2,3-diamine;ethane;propane?
The canonical SMILES for (E)-4-cyclohexylimino-1,1-difluoro-3-N-[1-(2-methoxypyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]but-2-ene-2,3-diamine;ethane;propane is C=C(NC(/C=N/C1CCCCC1)=C(/N)C(F)F)c1c(OC)nn2cccnc12.CC.CCC.
What is the InChIKey of (E)-4-cyclohexylimino-1,1-difluoro-3-N-[1-(2-methoxypyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]but-2-ene-2,3-diamine;ethane;propane?
The InChIKey is OBHOYFDCDPLIJO-HIDINLEVSA-N. The full InChI is InChI=1S/C19H24F2N6O.C3H8.C2H6/c1-12(15-18-23-9-6-10-27(18)26-19(15)28-2)25-14(16(22)17(20)21)11-24-13-7-4-3-5-8-13;1-3-2;1-2/h6,9-11,13,17,25H,1,3-5,7-8,22H2,2H3;3H2,1-2H3;1-2H3/b16-14+,24-11+;;.
What are the key properties of (E)-4-cyclohexylimino-1,1-difluoro-3-N-[1-(2-methoxypyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]but-2-ene-2,3-diamine;ethane;propane?
(E)-4-cyclohexylimino-1,1-difluoro-3-N-[1-(2-methoxypyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]but-2-ene-2,3-diamine;ethane;propane has a molecular weight of 464.61 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-cyclohexylimino-1,1-difluoro-3-N-[1-(2-methoxypyrazolo[1,5-a]pyrimidin-3-yl)ethenyl]but-2-ene-2,3-diamine;ethane;propane is sourced from PubChem (CID 156823345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).