[2-fluoro-3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane

C21H28FN5O2 — CID 158948301

IUPAC[2-fluoro-3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
SMILESC.[H]/N=C(\N)CC(=O)OCc1cccc(N2CCN(c3cccc(C)n3)CC2)c1F
InChIInChI=1S/C20H24FN5O2.CH4/c1-14-4-2-7-18(24-14)26-10-8-25(9-11-26)16-6-3-5-15(20(16)21)13-28-19(27)12-17(22)23;/h2-7H,8-13H2,1H3,(H3,22,23);1H4
InChIKeyJLCJRAJVNMENMI-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.86
Rot. Bonds6

About [2-fluoro-3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane

[2-fluoro-3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane (PubChem CID 158948301) has the molecular formula C21H28FN5O2 and a molecular weight of 401.49 g/mol. Its IUPAC name is [2-fluoro-3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane.

Molecular Properties

Compound Name[2-fluoro-3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
PubChem CID158948301
Molecular FormulaC21H28FN5O2
Molecular Weight401.49 g/mol
Exact Mass401.22
IUPAC Name[2-fluoro-3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
SMILESC.[H]/N=C(\N)CC(=O)OCc1cccc(N2CCN(c3cccc(C)n3)CC2)c1F
InChIInChI=1S/C20H24FN5O2.CH4/c1-14-4-2-7-18(24-14)26-10-8-25(9-11-26)16-6-3-5-15(20(16)21)13-28-19(27)12-17(22)23;/h2-7H,8-13H2,1H3,(H3,22,23);1H4
InChIKeyJLCJRAJVNMENMI-UHFFFAOYSA-N
XLogP2.86
TPSA95.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [2-fluoro-3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane with MolForge

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Related Compounds

[3-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;methane
CID 162018073
[2-fluoro-3-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 149395774
[3-(4-benzoylpiperazin-1-yl)-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
CID 159200848
[2-fluoro-3-(4-propylsulfonylpiperazin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate
CID 157069337
[2-fluoro-3-[4-(1-methylpiperidine-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 146708648
[2-fluoro-3-[4-(4-methoxycyclohexanecarbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
CID 162035222
[2-fluoro-3-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
CID 159063409
[2-fluoro-3-[4-(4-hydroxycyclohexanecarbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 147394998
[2-fluoro-3-[4-(oxane-4-carbonyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
CID 159616821
[2-fluoro-3-[4-[2-[3-(2-methoxyethoxy)azetidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 157087553
[2-fluoro-3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]methyl 3-amino-3-iminopropanoate
CID 159996993
[3-[4-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]piperazin-1-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
CID 158282257

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane?
The IUPAC name of [2-fluoro-3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane (CID 158948301) is [2-fluoro-3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane.
What is the SMILES notation for [2-fluoro-3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane?
The canonical SMILES for [2-fluoro-3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane is C.[H]/N=C(\N)CC(=O)OCc1cccc(N2CCN(c3cccc(C)n3)CC2)c1F.
What is the InChIKey of [2-fluoro-3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane?
The InChIKey is JLCJRAJVNMENMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O2.CH4/c1-14-4-2-7-18(24-14)26-10-8-25(9-11-26)16-6-3-5-15(20(16)21)13-28-19(27)12-17(22)23;/h2-7H,8-13H2,1H3,(H3,22,23);1H4.
What are the key properties of [2-fluoro-3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane?
[2-fluoro-3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane has a molecular weight of 401.49 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane is sourced from PubChem (CID 158948301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).