5-fluoro-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-piperidin-4-ylpyrimidin-2-amine

C21H23FN4 — CID 172592365

IUPAC5-fluoro-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-piperidin-4-ylpyrimidin-2-amine
SMILESC=C/C=C(\C=C)c1cccc(-c2nc(NC3CCNCC3)ncc2F)c1
InChIInChI=1S/C21H23FN4/c1-3-6-15(4-2)16-7-5-8-17(13-16)20-19(22)14-24-21(26-20)25-18-9-11-23-12-10-18/h3-8,13-14,18,23H,1-2,9-12H2,(H,24,25,26)/b15-6+
InChIKeyPQVMISDHNZCSFV-GIDUJCDVSA-N
MW350.44 g/mol
LogP4.20
Rot. Bonds6

About 5-fluoro-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-piperidin-4-ylpyrimidin-2-amine

5-fluoro-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-piperidin-4-ylpyrimidin-2-amine (PubChem CID 172592365) has the molecular formula C21H23FN4 and a molecular weight of 350.44 g/mol. Its IUPAC name is 5-fluoro-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-piperidin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-piperidin-4-ylpyrimidin-2-amine
PubChem CID172592365
Molecular FormulaC21H23FN4
Molecular Weight350.44 g/mol
Exact Mass350.19
IUPAC Name5-fluoro-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-piperidin-4-ylpyrimidin-2-amine
SMILESC=C/C=C(\C=C)c1cccc(-c2nc(NC3CCNCC3)ncc2F)c1
InChIInChI=1S/C21H23FN4/c1-3-6-15(4-2)16-7-5-8-17(13-16)20-19(22)14-24-21(26-20)25-18-9-11-23-12-10-18/h3-8,13-14,18,23H,1-2,9-12H2,(H,24,25,26)/b15-6+
InChIKeyPQVMISDHNZCSFV-GIDUJCDVSA-N
XLogP4.20
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1Z,3E)-4-[3-[2-(cyclohexylamino)-5-fluoropyrimidin-4-yl]phenyl]penta-1,3-dienyl]formamide
CID 172591370
5-chloro-4-(3-phenylphenyl)-N-piperidin-4-ylpyrimidin-2-amine
CID 172591502
4-N-[5-fluoro-4-(3-phenylphenyl)pyrimidin-2-yl]cyclohexane-1,4-diamine
CID 172590735
5-fluoro-4-(7-phenylimidazo[1,2-a]pyridin-3-yl)-N-piperidin-4-ylpyrimidin-2-amine
CID 135289915
4-N-[4-(3-cyclopropylphenyl)-5-fluoropyrimidin-2-yl]-1-N-methylcyclohexane-1,4-diamine
CID 172590151
3-(3-fluorophenyl)-1-methyl-N-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-6-amine
CID 177142704
1-[4-[[5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
CID 172592356
3-[3-[2-[(4-aminocyclohexyl)amino]-5-fluoropyrimidin-4-yl]phenyl]-1H-pyridin-2-one
CID 172591880
3-[3-[5-fluoro-2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]phenyl]-1H-pyridin-2-one
CID 172591757
5-fluoro-4-[8-fluoro-4-(nitrosomethyl)quinolin-6-yl]-N-piperidin-4-ylpyrimidin-2-amine
CID 164570334
5-(3-fluorophenyl)-N-pyrrolidin-3-ylpyrimidin-2-amine
CID 116974721
bromoethane;4-[[5-fluoro-4-[3-(2-oxo-1H-pyridin-3-yl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carbaldehyde
CID 172591420

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-piperidin-4-ylpyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-piperidin-4-ylpyrimidin-2-amine (CID 172592365) is 5-fluoro-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-piperidin-4-ylpyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-piperidin-4-ylpyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-piperidin-4-ylpyrimidin-2-amine is C=C/C=C(\C=C)c1cccc(-c2nc(NC3CCNCC3)ncc2F)c1.
What is the InChIKey of 5-fluoro-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-piperidin-4-ylpyrimidin-2-amine?
The InChIKey is PQVMISDHNZCSFV-GIDUJCDVSA-N. The full InChI is InChI=1S/C21H23FN4/c1-3-6-15(4-2)16-7-5-8-17(13-16)20-19(22)14-24-21(26-20)25-18-9-11-23-12-10-18/h3-8,13-14,18,23H,1-2,9-12H2,(H,24,25,26)/b15-6+.
What are the key properties of 5-fluoro-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-piperidin-4-ylpyrimidin-2-amine?
5-fluoro-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-piperidin-4-ylpyrimidin-2-amine has a molecular weight of 350.44 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-piperidin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 172592365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).