(2E,4Z,6E)-5-fluoro-7-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]nona-2,4,6-trien-3-amine

C27H39FN4 — CID 176691534

IUPAC(2E,4Z,6E)-5-fluoro-7-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]nona-2,4,6-trien-3-amine
SMILESC/C=C\N=C1/C=C(CNC(=C/C)/C(=C(F)\C=C(/C)CC)N2CCNCC2)C=C/C1=C\CC
InChIInChI=1S/C27H39FN4/c1-6-10-23-12-11-22(19-26(23)30-13-7-2)20-31-25(9-4)27(24(28)18-21(5)8-3)32-16-14-29-15-17-32/h7,9-13,18-19,29,31H,6,8,14-17,20H2,1-5H3/b13-7-,21-18+,23-10+,25-9+,27-24-,30-26+
InChIKeyQFCZUOFELOVYSD-QFHBGJKRSA-N
MW438.64 g/mol
LogP5.73
Rot. Bonds9

About (2E,4Z,6E)-5-fluoro-7-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]nona-2,4,6-trien-3-amine

(2E,4Z,6E)-5-fluoro-7-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]nona-2,4,6-trien-3-amine (PubChem CID 176691534) has the molecular formula C27H39FN4 and a molecular weight of 438.64 g/mol. Its IUPAC name is (2E,4Z,6E)-5-fluoro-7-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]nona-2,4,6-trien-3-amine.

Molecular Properties

Compound Name(2E,4Z,6E)-5-fluoro-7-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]nona-2,4,6-trien-3-amine
PubChem CID176691534
Molecular FormulaC27H39FN4
Molecular Weight438.64 g/mol
Exact Mass438.32
IUPAC Name(2E,4Z,6E)-5-fluoro-7-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]nona-2,4,6-trien-3-amine
SMILESC/C=C\N=C1/C=C(CNC(=C/C)/C(=C(F)\C=C(/C)CC)N2CCNCC2)C=C/C1=C\CC
InChIInChI=1S/C27H39FN4/c1-6-10-23-12-11-22(19-26(23)30-13-7-2)20-31-25(9-4)27(24(28)18-21(5)8-3)32-16-14-29-15-17-32/h7,9-13,18-19,29,31H,6,8,14-17,20H2,1-5H3/b13-7-,21-18+,23-10+,25-9+,27-24-,30-26+
InChIKeyQFCZUOFELOVYSD-QFHBGJKRSA-N
XLogP5.73
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.64
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E,4Z,6E)-5-fluoro-7-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]nona-2,4,6-trien-3-amine with MolForge

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Related Compounds

(1E,3E)-N-[3-[[(E)-4-ethenylhex-4-en-3-ylidene]amino]prop-1-en-2-yl]-4-fluorohexa-1,3,5-trien-1-amine
CID 135161473
(2E)-N-[(4E)-5-[[(3E)-3,5-dimethylhexa-3,5-dien-2-ylidene]amino]-4-methylpenta-1,4-dien-2-yl]-2-ethenyl-4-fluoropenta-2,4-dien-1-amine
CID 137465231
(2E)-2-ethenyl-4-fluoro-N-[(4E)-4-methyl-5-[[(E)-3-methylpent-3-en-2-ylidene]amino]penta-1,4-dien-2-yl]penta-2,4-dien-1-amine
CID 137465238
(3Z,5Z)-N-[(2E,4E,6E)-7-fluoro-4,8-dimethyl-2-[(6E)-5-methylidene-6-[(E)-2-(6,7,8,9-tetrahydro-4H-pyrazino[1,2-a]pyrimidin-2-yl)but-2-enylidene]-2-pyridinyl]nona-2,4,6,8-tetraen-3-yl]hepta-3,5-dien-2-imine
CID 156403874
(E,3E)-N-[(E)-but-1-enyl]-3-[1-(2,5-dimethylpiperazin-1-yl)ethylidene]-4-(trifluoromethyl)hex-4-en-2-imine;(2E,4E)-2-[(E)-2-methylpent-1-enyl]hepta-2,4-dienenitrile
CID 168186095
N-[[(4E)-6-fluoro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-3-methyl-4-piperazin-1-yl-1,2-dihydropyridin-5-amine
CID 168936916
N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-[3-(trifluoromethyl)piperazin-1-yl]-1,2-dihydropyridin-5-amine
CID 168936923
N-[[(4E)-6-chloro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-(1,4-diazepan-1-yl)-3-fluoro-1,2-dihydropyridin-5-amine
CID 168936949
3-(difluoromethyl)-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine
CID 168936998
N-[[6-chloro-4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-fluoro-4-piperazin-1-yl-1,2-dihydropyridin-5-amine
CID 168937038
N-[[(4E)-2-fluoro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-yl-1,2-dihydropyridin-5-amine
CID 168937047
N-[[5-fluoro-4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-methyl-4-piperazin-1-yl-1,2-dihydropyridin-5-amine
CID 168937072

Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6E)-5-fluoro-7-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]nona-2,4,6-trien-3-amine?
The IUPAC name of (2E,4Z,6E)-5-fluoro-7-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]nona-2,4,6-trien-3-amine (CID 176691534) is (2E,4Z,6E)-5-fluoro-7-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]nona-2,4,6-trien-3-amine.
What is the SMILES notation for (2E,4Z,6E)-5-fluoro-7-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]nona-2,4,6-trien-3-amine?
The canonical SMILES for (2E,4Z,6E)-5-fluoro-7-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]nona-2,4,6-trien-3-amine is C/C=C\N=C1/C=C(CNC(=C/C)/C(=C(F)\C=C(/C)CC)N2CCNCC2)C=C/C1=C\CC.
What is the InChIKey of (2E,4Z,6E)-5-fluoro-7-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]nona-2,4,6-trien-3-amine?
The InChIKey is QFCZUOFELOVYSD-QFHBGJKRSA-N. The full InChI is InChI=1S/C27H39FN4/c1-6-10-23-12-11-22(19-26(23)30-13-7-2)20-31-25(9-4)27(24(28)18-21(5)8-3)32-16-14-29-15-17-32/h7,9-13,18-19,29,31H,6,8,14-17,20H2,1-5H3/b13-7-,21-18+,23-10+,25-9+,27-24-,30-26+.
What are the key properties of (2E,4Z,6E)-5-fluoro-7-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]nona-2,4,6-trien-3-amine?
(2E,4Z,6E)-5-fluoro-7-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]nona-2,4,6-trien-3-amine has a molecular weight of 438.64 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6E)-5-fluoro-7-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]nona-2,4,6-trien-3-amine is sourced from PubChem (CID 176691534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).