(3E,5Z)-4-amino-6-[4-[(Z)-3-fluoro-4-iminopent-2-en-2-yl]-1-methylimidazol-2-yl]-5-methanimidoyl-2-methylidenehepta-3,5-dienamide;butane

C22H33FN6O — CID 165128748

IUPAC(3E,5Z)-4-amino-6-[4-[(Z)-3-fluoro-4-iminopent-2-en-2-yl]-1-methylimidazol-2-yl]-5-methanimidoyl-2-methylidenehepta-3,5-dienamide;butane
SMILESCCCC.[H]/N=C/C(=C(/C)c1nc(/C(C)=C(F)/C(C)=N/[H])cn1C)/C(N)=C\C(=C)C(N)=O
InChIInChI=1S/C18H23FN6O.C4H10/c1-9(17(23)26)6-14(22)13(7-20)10(2)18-24-15(8-25(18)5)11(3)16(19)12(4)21;1-3-4-2/h6-8,20-21H,1,22H2,2-5H3,(H2,23,26);3-4H2,1-2H3/b13-10+,14-6+,16-11-,20-7+,21-12+;
InChIKeyJZWYYZRXUDEKBA-PKLRBZJPSA-N
MW416.55 g/mol
LogP4.27
Rot. Bonds8

About (3E,5Z)-4-amino-6-[4-[(Z)-3-fluoro-4-iminopent-2-en-2-yl]-1-methylimidazol-2-yl]-5-methanimidoyl-2-methylidenehepta-3,5-dienamide;butane

(3E,5Z)-4-amino-6-[4-[(Z)-3-fluoro-4-iminopent-2-en-2-yl]-1-methylimidazol-2-yl]-5-methanimidoyl-2-methylidenehepta-3,5-dienamide;butane (PubChem CID 165128748) has the molecular formula C22H33FN6O and a molecular weight of 416.55 g/mol. Its IUPAC name is (3E,5Z)-4-amino-6-[4-[(Z)-3-fluoro-4-iminopent-2-en-2-yl]-1-methylimidazol-2-yl]-5-methanimidoyl-2-methylidenehepta-3,5-dienamide;butane.

Molecular Properties

Compound Name(3E,5Z)-4-amino-6-[4-[(Z)-3-fluoro-4-iminopent-2-en-2-yl]-1-methylimidazol-2-yl]-5-methanimidoyl-2-methylidenehepta-3,5-dienamide;butane
PubChem CID165128748
Molecular FormulaC22H33FN6O
Molecular Weight416.55 g/mol
Exact Mass416.27
IUPAC Name(3E,5Z)-4-amino-6-[4-[(Z)-3-fluoro-4-iminopent-2-en-2-yl]-1-methylimidazol-2-yl]-5-methanimidoyl-2-methylidenehepta-3,5-dienamide;butane
SMILESCCCC.[H]/N=C/C(=C(/C)c1nc(/C(C)=C(F)/C(C)=N/[H])cn1C)/C(N)=C\C(=C)C(N)=O
InChIInChI=1S/C18H23FN6O.C4H10/c1-9(17(23)26)6-14(22)13(7-20)10(2)18-24-15(8-25(18)5)11(3)16(19)12(4)21;1-3-4-2/h6-8,20-21H,1,22H2,2-5H3,(H2,23,26);3-4H2,1-2H3/b13-10+,14-6+,16-11-,20-7+,21-12+;
InChIKeyJZWYYZRXUDEKBA-PKLRBZJPSA-N
XLogP4.27
TPSA134.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-4-amino-6-[4-[(Z)-3-fluoro-4-iminopent-2-en-2-yl]-1-methylimidazol-2-yl]-5-methanimidoyl-2-methylidenehepta-3,5-dienamide;butane?
The IUPAC name of (3E,5Z)-4-amino-6-[4-[(Z)-3-fluoro-4-iminopent-2-en-2-yl]-1-methylimidazol-2-yl]-5-methanimidoyl-2-methylidenehepta-3,5-dienamide;butane (CID 165128748) is (3E,5Z)-4-amino-6-[4-[(Z)-3-fluoro-4-iminopent-2-en-2-yl]-1-methylimidazol-2-yl]-5-methanimidoyl-2-methylidenehepta-3,5-dienamide;butane.
What is the SMILES notation for (3E,5Z)-4-amino-6-[4-[(Z)-3-fluoro-4-iminopent-2-en-2-yl]-1-methylimidazol-2-yl]-5-methanimidoyl-2-methylidenehepta-3,5-dienamide;butane?
The canonical SMILES for (3E,5Z)-4-amino-6-[4-[(Z)-3-fluoro-4-iminopent-2-en-2-yl]-1-methylimidazol-2-yl]-5-methanimidoyl-2-methylidenehepta-3,5-dienamide;butane is CCCC.[H]/N=C/C(=C(/C)c1nc(/C(C)=C(F)/C(C)=N/[H])cn1C)/C(N)=C\C(=C)C(N)=O.
What is the InChIKey of (3E,5Z)-4-amino-6-[4-[(Z)-3-fluoro-4-iminopent-2-en-2-yl]-1-methylimidazol-2-yl]-5-methanimidoyl-2-methylidenehepta-3,5-dienamide;butane?
The InChIKey is JZWYYZRXUDEKBA-PKLRBZJPSA-N. The full InChI is InChI=1S/C18H23FN6O.C4H10/c1-9(17(23)26)6-14(22)13(7-20)10(2)18-24-15(8-25(18)5)11(3)16(19)12(4)21;1-3-4-2/h6-8,20-21H,1,22H2,2-5H3,(H2,23,26);3-4H2,1-2H3/b13-10+,14-6+,16-11-,20-7+,21-12+;.
What are the key properties of (3E,5Z)-4-amino-6-[4-[(Z)-3-fluoro-4-iminopent-2-en-2-yl]-1-methylimidazol-2-yl]-5-methanimidoyl-2-methylidenehepta-3,5-dienamide;butane?
(3E,5Z)-4-amino-6-[4-[(Z)-3-fluoro-4-iminopent-2-en-2-yl]-1-methylimidazol-2-yl]-5-methanimidoyl-2-methylidenehepta-3,5-dienamide;butane has a molecular weight of 416.55 g/mol, XLogP of 4.27, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-4-amino-6-[4-[(Z)-3-fluoro-4-iminopent-2-en-2-yl]-1-methylimidazol-2-yl]-5-methanimidoyl-2-methylidenehepta-3,5-dienamide;butane is sourced from PubChem (CID 165128748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).