[3-[2-[[1-(diethylcarbamoyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate

C24H32FN7O4 — CID 118132650

IUPAC[3-[2-[[1-(diethylcarbamoyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
SMILESCCN(CC)C(=O)N1CCC(COc2ncc(-c3cccc(COC(=O)N=C(N)N)c3F)cn2)CC1
InChIInChI=1S/C24H32FN7O4/c1-3-31(4-2)24(34)32-10-8-16(9-11-32)14-35-22-28-12-18(13-29-22)19-7-5-6-17(20(19)25)15-36-23(33)30-21(26)27/h5-7,12-13,16H,3-4,8-11,14-15H2,1-2H3,(H4,26,27,30,33)
InChIKeyUWKPHLMBXCESBE-UHFFFAOYSA-N
MW501.56 g/mol
LogP2.75
Rot. Bonds8

About [3-[2-[[1-(diethylcarbamoyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate

[3-[2-[[1-(diethylcarbamoyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 118132650) has the molecular formula C24H32FN7O4 and a molecular weight of 501.56 g/mol. Its IUPAC name is [3-[2-[[1-(diethylcarbamoyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[3-[2-[[1-(diethylcarbamoyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
PubChem CID118132650
Molecular FormulaC24H32FN7O4
Molecular Weight501.56 g/mol
Exact Mass501.25
IUPAC Name[3-[2-[[1-(diethylcarbamoyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
SMILESCCN(CC)C(=O)N1CCC(COc2ncc(-c3cccc(COC(=O)N=C(N)N)c3F)cn2)CC1
InChIInChI=1S/C24H32FN7O4/c1-3-31(4-2)24(34)32-10-8-16(9-11-32)14-35-22-28-12-18(13-29-22)19-7-5-6-17(20(19)25)15-36-23(33)30-21(26)27/h5-7,12-13,16H,3-4,8-11,14-15H2,1-2H3,(H4,26,27,30,33)
InChIKeyUWKPHLMBXCESBE-UHFFFAOYSA-N
XLogP2.75
TPSA149.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 52.75
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'}

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Related Compounds

methyl 4-[[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 158739868
[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-acetylpyrrolidin-3-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
CID 147482518
[3-[6-(3,3-dimethoxyazetidin-1-yl)-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
CID 135200663
[3-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
CID 159838489
[2-fluoro-3-[2-[3-(1-methylsulfanylazetidin-3-yl)oxyiminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 126562077
[2-fluoro-3-[2-[4-[2-(methylsulfanylamino)ethoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 126561582
[2-fluoro-3-[2-[3-(1-morpholin-4-ylethoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 146027223
[2-fluoro-3-[2-(4-phenoxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 126562095
(Z)-but-2-enedioic acid;[2-fluoro-3-[2-(3-methoxyiminoazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 134584850
[2-fluoro-3-[2-[4-(4-hydroxybutoxyimino)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 126562062

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[1-(diethylcarbamoyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [3-[2-[[1-(diethylcarbamoyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate (CID 118132650) is [3-[2-[[1-(diethylcarbamoyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [3-[2-[[1-(diethylcarbamoyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [3-[2-[[1-(diethylcarbamoyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate is CCN(CC)C(=O)N1CCC(COc2ncc(-c3cccc(COC(=O)N=C(N)N)c3F)cn2)CC1.
What is the InChIKey of [3-[2-[[1-(diethylcarbamoyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is UWKPHLMBXCESBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN7O4/c1-3-31(4-2)24(34)32-10-8-16(9-11-32)14-35-22-28-12-18(13-29-22)19-7-5-6-17(20(19)25)15-36-23(33)30-21(26)27/h5-7,12-13,16H,3-4,8-11,14-15H2,1-2H3,(H4,26,27,30,33).
What are the key properties of [3-[2-[[1-(diethylcarbamoyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate?
[3-[2-[[1-(diethylcarbamoyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 501.56 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[1-(diethylcarbamoyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 118132650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).