N-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]prop-2-enamide

C18H20FN5O — CID 166406058

IUPACN-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(N2CCN(c3ncccn3)CC2)c(F)c1
InChIInChI=1S/C18H20FN5O/c1-2-17(25)22-13-14-4-5-16(15(19)12-14)23-8-10-24(11-9-23)18-20-6-3-7-21-18/h2-7,12H,1,8-11,13H2,(H,22,25)
InChIKeyRSEPUXZDZWOSFL-UHFFFAOYSA-N
MW341.39 g/mol
LogP1.74
Rot. Bonds5

About N-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]prop-2-enamide

N-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]prop-2-enamide (PubChem CID 166406058) has the molecular formula C18H20FN5O and a molecular weight of 341.39 g/mol. Its IUPAC name is N-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]prop-2-enamide
PubChem CID166406058
Molecular FormulaC18H20FN5O
Molecular Weight341.39 g/mol
Exact Mass341.17
IUPAC NameN-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(N2CCN(c3ncccn3)CC2)c(F)c1
InChIInChI=1S/C18H20FN5O/c1-2-17(25)22-13-14-4-5-16(15(19)12-14)23-8-10-24(11-9-23)18-20-6-3-7-21-18/h2-7,12H,1,8-11,13H2,(H,22,25)
InChIKeyRSEPUXZDZWOSFL-UHFFFAOYSA-N
XLogP1.74
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-fluoro-4-methylphenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206272
1-[2-fluoro-4-[(pyrimidin-2-ylamino)methyl]phenyl]piperidin-4-ol
CID 56796904
N-[(4-fluorophenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108946407
3-fluoro-N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]pyridine-4-carboxamide
CID 111458172
N-[(4-chlorophenyl)methyl]-2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 108507791
N-[(4-fluorophenyl)methyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 43814859
2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidine;dihydrochloride
CID 174610452
N-[(4-chlorophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 969906
N-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methyl]acetamide
CID 11702585
N-[(3-fluoro-4-piperazin-1-ylphenyl)methyl]cyclopropanecarboxamide
CID 68873168
(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-N-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]prop-2-enamide
CID 86896534
N-[[5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]prop-2-enamide
CID 166406275

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]prop-2-enamide (CID 166406058) is N-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1ccc(N2CCN(c3ncccn3)CC2)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]prop-2-enamide?
The InChIKey is RSEPUXZDZWOSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O/c1-2-17(25)22-13-14-4-5-16(15(19)12-14)23-8-10-24(11-9-23)18-20-6-3-7-21-18/h2-7,12H,1,8-11,13H2,(H,22,25).
What are the key properties of N-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]prop-2-enamide?
N-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]prop-2-enamide has a molecular weight of 341.39 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 166406058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).