methyl 4-[[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate

C22H26FN5O5 — CID 158739868

IUPACmethyl 4-[[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(OCC3CCN(C(=O)OC)CC3)nc2)c1F
InChIInChI=1S/C22H26FN5O5/c1-31-22(30)28-7-5-14(6-8-28)12-33-21-26-10-16(11-27-21)17-4-2-3-15(20(17)23)13-32-19(29)9-18(24)25/h2-4,10-11,14H,5-9,12-13H2,1H3,(H3,24,25)
InChIKeyIMDRDABAWUSFFU-UHFFFAOYSA-N
MW459.48 g/mol
LogP2.51
Rot. Bonds8

About methyl 4-[[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate

methyl 4-[[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 158739868) has the molecular formula C22H26FN5O5 and a molecular weight of 459.48 g/mol. Its IUPAC name is methyl 4-[[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID158739868
Molecular FormulaC22H26FN5O5
Molecular Weight459.48 g/mol
Exact Mass459.19
IUPAC Namemethyl 4-[[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(OCC3CCN(C(=O)OC)CC3)nc2)c1F
InChIInChI=1S/C22H26FN5O5/c1-31-22(30)28-7-5-14(6-8-28)12-33-21-26-10-16(11-27-21)17-4-2-3-15(20(17)23)13-32-19(29)9-18(24)25/h2-4,10-11,14H,5-9,12-13H2,1H3,(H3,24,25)
InChIKeyIMDRDABAWUSFFU-UHFFFAOYSA-N
XLogP2.51
TPSA140.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-[(1-acetylpyrrolidin-3-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
CID 147482518
[2-fluoro-3-[2-[(1-pentanoylpiperidin-4-yl)methoxy]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 149068270
[2-fluoro-3-[2-[[1-(3-methylbutanoyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
CID 158461126
[3-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
CID 159838489
[2-fluoro-3-[2-(1-propanoylpiperidin-4-yl)oxypyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
CID 159593572
[3-[2-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]oxypyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
CID 161448546
[3-[4-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]piperazin-1-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
CID 158282257
[3-[2-(1-benzoylpiperidin-4-yl)oxypyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;hydrochloride
CID 159308077
[3-[2-[[1-(diethylcarbamoyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
CID 118132650
[2-fluoro-3-[5-fluoro-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]phenyl]methyl 3-amino-3-iminopropanoate
CID 160918446
[3-[2-[4-(2-acetamidoethoxyimino)piperidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
CID 158652774
[2-fluoro-3-[2-[4-(3-hydroxy-2,2-dimethylpropoxy)iminopiperidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 158286346

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate (CID 158739868) is methyl 4-[[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate is [H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(OCC3CCN(C(=O)OC)CC3)nc2)c1F.
What is the InChIKey of methyl 4-[[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is IMDRDABAWUSFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O5/c1-31-22(30)28-7-5-14(6-8-28)12-33-21-26-10-16(11-27-21)17-4-2-3-15(20(17)23)13-32-19(29)9-18(24)25/h2-4,10-11,14H,5-9,12-13H2,1H3,(H3,24,25).
What are the key properties of methyl 4-[[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate?
methyl 4-[[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 459.48 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 158739868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).