(1Z,4Z,6Z)-5-fluoro-3-methylidene-4-[5-methyl-4-[(E)-2-methylbut-1-enyl]-6-piperidin-1-ylpyrimidin-2-yl]octa-1,4,6-trien-1-amine

C24H33FN4 — CID 169178832

IUPAC(1Z,4Z,6Z)-5-fluoro-3-methylidene-4-[5-methyl-4-[(E)-2-methylbut-1-enyl]-6-piperidin-1-ylpyrimidin-2-yl]octa-1,4,6-trien-1-amine
SMILESC=C(/C=C\N)/C(=C(F)\C=C/C)c1nc(/C=C(\C)CC)c(C)c(N2CCCCC2)n1
InChIInChI=1S/C24H33FN4/c1-6-11-20(25)22(18(4)12-13-26)23-27-21(16-17(3)7-2)19(5)24(28-23)29-14-9-8-10-15-29/h6,11-13,16H,4,7-10,14-15,26H2,1-3,5H3/b11-6-,13-12-,17-16+,22-20-
InChIKeyWALADLNLOCGKEN-GBUXIMJESA-N
MW396.55 g/mol
LogP5.87
Rot. Bonds7

About (1Z,4Z,6Z)-5-fluoro-3-methylidene-4-[5-methyl-4-[(E)-2-methylbut-1-enyl]-6-piperidin-1-ylpyrimidin-2-yl]octa-1,4,6-trien-1-amine

(1Z,4Z,6Z)-5-fluoro-3-methylidene-4-[5-methyl-4-[(E)-2-methylbut-1-enyl]-6-piperidin-1-ylpyrimidin-2-yl]octa-1,4,6-trien-1-amine (PubChem CID 169178832) has the molecular formula C24H33FN4 and a molecular weight of 396.55 g/mol. Its IUPAC name is (1Z,4Z,6Z)-5-fluoro-3-methylidene-4-[5-methyl-4-[(E)-2-methylbut-1-enyl]-6-piperidin-1-ylpyrimidin-2-yl]octa-1,4,6-trien-1-amine.

Molecular Properties

Compound Name(1Z,4Z,6Z)-5-fluoro-3-methylidene-4-[5-methyl-4-[(E)-2-methylbut-1-enyl]-6-piperidin-1-ylpyrimidin-2-yl]octa-1,4,6-trien-1-amine
PubChem CID169178832
Molecular FormulaC24H33FN4
Molecular Weight396.55 g/mol
Exact Mass396.27
IUPAC Name(1Z,4Z,6Z)-5-fluoro-3-methylidene-4-[5-methyl-4-[(E)-2-methylbut-1-enyl]-6-piperidin-1-ylpyrimidin-2-yl]octa-1,4,6-trien-1-amine
SMILESC=C(/C=C\N)/C(=C(F)\C=C/C)c1nc(/C=C(\C)CC)c(C)c(N2CCCCC2)n1
InChIInChI=1S/C24H33FN4/c1-6-11-20(25)22(18(4)12-13-26)23-27-21(16-17(3)7-2)19(5)24(28-23)29-14-9-8-10-15-29/h6,11-13,16H,4,7-10,14-15,26H2,1-3,5H3/b11-6-,13-12-,17-16+,22-20-
InChIKeyWALADLNLOCGKEN-GBUXIMJESA-N
XLogP5.87
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.55
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1Z,4Z,6Z)-5-fluoro-3-methylidene-4-[5-methyl-4-[(E)-2-methylbut-1-enyl]-6-piperidin-1-ylpyrimidin-2-yl]octa-1,4,6-trien-1-amine with MolForge

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Launch Full Analysis

Related Compounds

4-piperidin-1-yl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidin-2-amine
CID 23583650
2-butyl-7-[6-(4-fluoropiperidin-1-yl)hexyl]-5H-cyclopenta[d]pyrimidin-4-amine
CID 146877597
6-methyl-N-piperidin-4-yl-5-[(E)-4,4,4-trifluoro-2-methylbut-1-enyl]pyrimidin-4-amine
CID 153555274
2-butyl-7-[5-(4-fluoropiperidin-1-yl)pentyl]-5H-cyclopenta[d]pyrimidin-4-amine
CID 158560900
2-butyl-7-[5-(4,4-difluoropiperidin-1-yl)pentyl]-5H-cyclopenta[d]pyrimidin-4-amine
CID 159133572
2-butyl-7-[5-(4-fluoropiperidin-1-yl)pentyl]-6-methyl-5H-cyclopenta[d]pyrimidin-4-amine
CID 160403985
2-[4-[(E)-but-1-enyl]-4-fluoropiperidin-1-yl]-6-methylpyrimidin-4-amine
CID 170950370
2-methyl-4-piperidin-1-yl-5H-cyclopenta[d]pyrimidine
CID 59474260
2-ethyl-4-piperidin-1-yl-7H-cyclopenta[d]pyrimidine
CID 59474263
4-piperidin-1-yl-2-propyl-5H-cyclopenta[d]pyrimidine
CID 59474268
4-piperidin-1-yl-2-propyl-7H-cyclopenta[d]pyrimidine
CID 59474353
2-ethyl-4-piperidin-1-yl-5H-cyclopenta[d]pyrimidine
CID 59474372

Frequently Asked Questions

What is the IUPAC name of (1Z,4Z,6Z)-5-fluoro-3-methylidene-4-[5-methyl-4-[(E)-2-methylbut-1-enyl]-6-piperidin-1-ylpyrimidin-2-yl]octa-1,4,6-trien-1-amine?
The IUPAC name of (1Z,4Z,6Z)-5-fluoro-3-methylidene-4-[5-methyl-4-[(E)-2-methylbut-1-enyl]-6-piperidin-1-ylpyrimidin-2-yl]octa-1,4,6-trien-1-amine (CID 169178832) is (1Z,4Z,6Z)-5-fluoro-3-methylidene-4-[5-methyl-4-[(E)-2-methylbut-1-enyl]-6-piperidin-1-ylpyrimidin-2-yl]octa-1,4,6-trien-1-amine.
What is the SMILES notation for (1Z,4Z,6Z)-5-fluoro-3-methylidene-4-[5-methyl-4-[(E)-2-methylbut-1-enyl]-6-piperidin-1-ylpyrimidin-2-yl]octa-1,4,6-trien-1-amine?
The canonical SMILES for (1Z,4Z,6Z)-5-fluoro-3-methylidene-4-[5-methyl-4-[(E)-2-methylbut-1-enyl]-6-piperidin-1-ylpyrimidin-2-yl]octa-1,4,6-trien-1-amine is C=C(/C=C\N)/C(=C(F)\C=C/C)c1nc(/C=C(\C)CC)c(C)c(N2CCCCC2)n1.
What is the InChIKey of (1Z,4Z,6Z)-5-fluoro-3-methylidene-4-[5-methyl-4-[(E)-2-methylbut-1-enyl]-6-piperidin-1-ylpyrimidin-2-yl]octa-1,4,6-trien-1-amine?
The InChIKey is WALADLNLOCGKEN-GBUXIMJESA-N. The full InChI is InChI=1S/C24H33FN4/c1-6-11-20(25)22(18(4)12-13-26)23-27-21(16-17(3)7-2)19(5)24(28-23)29-14-9-8-10-15-29/h6,11-13,16H,4,7-10,14-15,26H2,1-3,5H3/b11-6-,13-12-,17-16+,22-20-.
What are the key properties of (1Z,4Z,6Z)-5-fluoro-3-methylidene-4-[5-methyl-4-[(E)-2-methylbut-1-enyl]-6-piperidin-1-ylpyrimidin-2-yl]octa-1,4,6-trien-1-amine?
(1Z,4Z,6Z)-5-fluoro-3-methylidene-4-[5-methyl-4-[(E)-2-methylbut-1-enyl]-6-piperidin-1-ylpyrimidin-2-yl]octa-1,4,6-trien-1-amine has a molecular weight of 396.55 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,4Z,6Z)-5-fluoro-3-methylidene-4-[5-methyl-4-[(E)-2-methylbut-1-enyl]-6-piperidin-1-ylpyrimidin-2-yl]octa-1,4,6-trien-1-amine is sourced from PubChem (CID 169178832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).