2-[(E)-1-[3,5-dimethyl-4-[1-[3-(4-methylpiperazin-1-yl)propylamino]ethenyl]-2,3-dihydro-1H-pyrrol-2-yl]prop-1-en-2-yl]-4-fluoro-1-methylcyclohexa-2,4-dien-1-amine

C26H42FN5 — CID 155719271

IUPAC2-[(E)-1-[3,5-dimethyl-4-[1-[3-(4-methylpiperazin-1-yl)propylamino]ethenyl]-2,3-dihydro-1H-pyrrol-2-yl]prop-1-en-2-yl]-4-fluoro-1-methylcyclohexa-2,4-dien-1-amine
SMILESC=C(NCCCN1CCN(C)CC1)C1=C(C)NC(/C=C(\C)C2=CC(F)=CCC2(C)N)C1C
InChIInChI=1S/C26H42FN5/c1-18(23-17-22(27)8-9-26(23,5)28)16-24-19(2)25(21(4)30-24)20(3)29-10-7-11-32-14-12-31(6)13-15-32/h8,16-17,19,24,29-30H,3,7,9-15,28H2,1-2,4-6H3/b18-16+
InChIKeyNBAVGFLVJHLZFU-FBMGVBCBSA-N
MW443.66 g/mol
LogP3.46
Rot. Bonds8

About 2-[(E)-1-[3,5-dimethyl-4-[1-[3-(4-methylpiperazin-1-yl)propylamino]ethenyl]-2,3-dihydro-1H-pyrrol-2-yl]prop-1-en-2-yl]-4-fluoro-1-methylcyclohexa-2,4-dien-1-amine

2-[(E)-1-[3,5-dimethyl-4-[1-[3-(4-methylpiperazin-1-yl)propylamino]ethenyl]-2,3-dihydro-1H-pyrrol-2-yl]prop-1-en-2-yl]-4-fluoro-1-methylcyclohexa-2,4-dien-1-amine (PubChem CID 155719271) has the molecular formula C26H42FN5 and a molecular weight of 443.66 g/mol. Its IUPAC name is 2-[(E)-1-[3,5-dimethyl-4-[1-[3-(4-methylpiperazin-1-yl)propylamino]ethenyl]-2,3-dihydro-1H-pyrrol-2-yl]prop-1-en-2-yl]-4-fluoro-1-methylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name2-[(E)-1-[3,5-dimethyl-4-[1-[3-(4-methylpiperazin-1-yl)propylamino]ethenyl]-2,3-dihydro-1H-pyrrol-2-yl]prop-1-en-2-yl]-4-fluoro-1-methylcyclohexa-2,4-dien-1-amine
PubChem CID155719271
Molecular FormulaC26H42FN5
Molecular Weight443.66 g/mol
Exact Mass443.34
IUPAC Name2-[(E)-1-[3,5-dimethyl-4-[1-[3-(4-methylpiperazin-1-yl)propylamino]ethenyl]-2,3-dihydro-1H-pyrrol-2-yl]prop-1-en-2-yl]-4-fluoro-1-methylcyclohexa-2,4-dien-1-amine
SMILESC=C(NCCCN1CCN(C)CC1)C1=C(C)NC(/C=C(\C)C2=CC(F)=CCC2(C)N)C1C
InChIInChI=1S/C26H42FN5/c1-18(23-17-22(27)8-9-26(23,5)28)16-24-19(2)25(21(4)30-24)20(3)29-10-7-11-32-14-12-31(6)13-15-32/h8,16-17,19,24,29-30H,3,7,9-15,28H2,1-2,4-6H3/b18-16+
InChIKeyNBAVGFLVJHLZFU-FBMGVBCBSA-N
XLogP3.46
TPSA56.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.66
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-[3,5-dimethyl-4-[1-[3-(4-methylpiperazin-1-yl)propylamino]ethenyl]-2,3-dihydro-1H-pyrrol-2-yl]prop-1-en-2-yl]-4-fluoro-1-methylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 2-[(E)-1-[3,5-dimethyl-4-[1-[3-(4-methylpiperazin-1-yl)propylamino]ethenyl]-2,3-dihydro-1H-pyrrol-2-yl]prop-1-en-2-yl]-4-fluoro-1-methylcyclohexa-2,4-dien-1-amine (CID 155719271) is 2-[(E)-1-[3,5-dimethyl-4-[1-[3-(4-methylpiperazin-1-yl)propylamino]ethenyl]-2,3-dihydro-1H-pyrrol-2-yl]prop-1-en-2-yl]-4-fluoro-1-methylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 2-[(E)-1-[3,5-dimethyl-4-[1-[3-(4-methylpiperazin-1-yl)propylamino]ethenyl]-2,3-dihydro-1H-pyrrol-2-yl]prop-1-en-2-yl]-4-fluoro-1-methylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 2-[(E)-1-[3,5-dimethyl-4-[1-[3-(4-methylpiperazin-1-yl)propylamino]ethenyl]-2,3-dihydro-1H-pyrrol-2-yl]prop-1-en-2-yl]-4-fluoro-1-methylcyclohexa-2,4-dien-1-amine is C=C(NCCCN1CCN(C)CC1)C1=C(C)NC(/C=C(\C)C2=CC(F)=CCC2(C)N)C1C.
What is the InChIKey of 2-[(E)-1-[3,5-dimethyl-4-[1-[3-(4-methylpiperazin-1-yl)propylamino]ethenyl]-2,3-dihydro-1H-pyrrol-2-yl]prop-1-en-2-yl]-4-fluoro-1-methylcyclohexa-2,4-dien-1-amine?
The InChIKey is NBAVGFLVJHLZFU-FBMGVBCBSA-N. The full InChI is InChI=1S/C26H42FN5/c1-18(23-17-22(27)8-9-26(23,5)28)16-24-19(2)25(21(4)30-24)20(3)29-10-7-11-32-14-12-31(6)13-15-32/h8,16-17,19,24,29-30H,3,7,9-15,28H2,1-2,4-6H3/b18-16+.
What are the key properties of 2-[(E)-1-[3,5-dimethyl-4-[1-[3-(4-methylpiperazin-1-yl)propylamino]ethenyl]-2,3-dihydro-1H-pyrrol-2-yl]prop-1-en-2-yl]-4-fluoro-1-methylcyclohexa-2,4-dien-1-amine?
2-[(E)-1-[3,5-dimethyl-4-[1-[3-(4-methylpiperazin-1-yl)propylamino]ethenyl]-2,3-dihydro-1H-pyrrol-2-yl]prop-1-en-2-yl]-4-fluoro-1-methylcyclohexa-2,4-dien-1-amine has a molecular weight of 443.66 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-[3,5-dimethyl-4-[1-[3-(4-methylpiperazin-1-yl)propylamino]ethenyl]-2,3-dihydro-1H-pyrrol-2-yl]prop-1-en-2-yl]-4-fluoro-1-methylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 155719271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).