(E)-3-(1-aminoethenylimino)-2-[5-[(1S)-1-cyclopropyl-1-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]-2-pyridinyl]prop-1-en-1-amine

C21H24N8O — CID 66828515

IUPAC(E)-3-(1-aminoethenylimino)-2-[5-[(1S)-1-cyclopropyl-1-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]-2-pyridinyl]prop-1-en-1-amine
SMILESC=C(N)N=C/C(=C\N)c1ccc([C@@](C)(c2noc(-c3cnn(C)c3)n2)C2CC2)cn1
InChIInChI=1S/C21H24N8O/c1-13(23)24-9-14(8-22)18-7-6-17(11-25-18)21(2,16-4-5-16)20-27-19(30-28-20)15-10-26-29(3)12-15/h6-12,16H,1,4-5,22-23H2,2-3H3/b14-8+,24-9?/t21-/m0/s1
InChIKeyKMAUEPSTTFHKQR-ZPZQHWGTSA-N
MW404.48 g/mol
LogP2.38
Rot. Bonds7

About (E)-3-(1-aminoethenylimino)-2-[5-[(1S)-1-cyclopropyl-1-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]-2-pyridinyl]prop-1-en-1-amine

(E)-3-(1-aminoethenylimino)-2-[5-[(1S)-1-cyclopropyl-1-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]-2-pyridinyl]prop-1-en-1-amine (PubChem CID 66828515) has the molecular formula C21H24N8O and a molecular weight of 404.48 g/mol. Its IUPAC name is (E)-3-(1-aminoethenylimino)-2-[5-[(1S)-1-cyclopropyl-1-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]-2-pyridinyl]prop-1-en-1-amine.

Molecular Properties

Compound Name(E)-3-(1-aminoethenylimino)-2-[5-[(1S)-1-cyclopropyl-1-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]-2-pyridinyl]prop-1-en-1-amine
PubChem CID66828515
Molecular FormulaC21H24N8O
Molecular Weight404.48 g/mol
Exact Mass404.21
IUPAC Name(E)-3-(1-aminoethenylimino)-2-[5-[(1S)-1-cyclopropyl-1-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]-2-pyridinyl]prop-1-en-1-amine
SMILESC=C(N)N=C/C(=C\N)c1ccc([C@@](C)(c2noc(-c3cnn(C)c3)n2)C2CC2)cn1
InChIInChI=1S/C21H24N8O/c1-13(23)24-9-14(8-22)18-7-6-17(11-25-18)21(2,16-4-5-16)20-27-19(30-28-20)15-10-26-29(3)12-15/h6-12,16H,1,4-5,22-23H2,2-3H3/b14-8+,24-9?/t21-/m0/s1
InChIKeyKMAUEPSTTFHKQR-ZPZQHWGTSA-N
XLogP2.38
TPSA134.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 52.38
H-Bond Donors ≤ 52
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 (E)-3-(1-aminoethenylimino)-2-[5-[(1S)-1-cyclopropyl-1-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]-2-pyridinyl]prop-1-en-1-amine?
The IUPAC name of (E)-3-(1-aminoethenylimino)-2-[5-[(1S)-1-cyclopropyl-1-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]-2-pyridinyl]prop-1-en-1-amine (CID 66828515) is (E)-3-(1-aminoethenylimino)-2-[5-[(1S)-1-cyclopropyl-1-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]-2-pyridinyl]prop-1-en-1-amine.
What is the SMILES notation for (E)-3-(1-aminoethenylimino)-2-[5-[(1S)-1-cyclopropyl-1-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]-2-pyridinyl]prop-1-en-1-amine?
The canonical SMILES for (E)-3-(1-aminoethenylimino)-2-[5-[(1S)-1-cyclopropyl-1-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]-2-pyridinyl]prop-1-en-1-amine is C=C(N)N=C/C(=C\N)c1ccc([C@@](C)(c2noc(-c3cnn(C)c3)n2)C2CC2)cn1.
What is the InChIKey of (E)-3-(1-aminoethenylimino)-2-[5-[(1S)-1-cyclopropyl-1-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]-2-pyridinyl]prop-1-en-1-amine?
The InChIKey is KMAUEPSTTFHKQR-ZPZQHWGTSA-N. The full InChI is InChI=1S/C21H24N8O/c1-13(23)24-9-14(8-22)18-7-6-17(11-25-18)21(2,16-4-5-16)20-27-19(30-28-20)15-10-26-29(3)12-15/h6-12,16H,1,4-5,22-23H2,2-3H3/b14-8+,24-9?/t21-/m0/s1.
What are the key properties of (E)-3-(1-aminoethenylimino)-2-[5-[(1S)-1-cyclopropyl-1-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]-2-pyridinyl]prop-1-en-1-amine?
(E)-3-(1-aminoethenylimino)-2-[5-[(1S)-1-cyclopropyl-1-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]-2-pyridinyl]prop-1-en-1-amine has a molecular weight of 404.48 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-aminoethenylimino)-2-[5-[(1S)-1-cyclopropyl-1-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]-2-pyridinyl]prop-1-en-1-amine is sourced from PubChem (CID 66828515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).