[2-fluoro-3-[2-[4-(3-hydroxy-3-methylbutoxy)iminopiperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate

C23H30FN7O4 — CID 126561501

IUPAC[2-fluoro-3-[2-[4-(3-hydroxy-3-methylbutoxy)iminopiperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
SMILESCC(C)(O)CCON=C1CCN(c2ncc(-c3cccc(COC(=O)N=C(N)N)c3F)cn2)CC1
InChIInChI=1S/C23H30FN7O4/c1-23(2,33)8-11-35-30-17-6-9-31(10-7-17)21-27-12-16(13-28-21)18-5-3-4-15(19(18)24)14-34-22(32)29-20(25)26/h3-5,12-13,33H,6-11,14H2,1-2H3,(H4,25,26,29,32)
InChIKeyVMRNEVWUKMEDKH-UHFFFAOYSA-N
MW487.54 g/mol
LogP2.33
Rot. Bonds8

About [2-fluoro-3-[2-[4-(3-hydroxy-3-methylbutoxy)iminopiperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate

[2-fluoro-3-[2-[4-(3-hydroxy-3-methylbutoxy)iminopiperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 126561501) has the molecular formula C23H30FN7O4 and a molecular weight of 487.54 g/mol. Its IUPAC name is [2-fluoro-3-[2-[4-(3-hydroxy-3-methylbutoxy)iminopiperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[2-fluoro-3-[2-[4-(3-hydroxy-3-methylbutoxy)iminopiperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
PubChem CID126561501
Molecular FormulaC23H30FN7O4
Molecular Weight487.54 g/mol
Exact Mass487.23
IUPAC Name[2-fluoro-3-[2-[4-(3-hydroxy-3-methylbutoxy)iminopiperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
SMILESCC(C)(O)CCON=C1CCN(c2ncc(-c3cccc(COC(=O)N=C(N)N)c3F)cn2)CC1
InChIInChI=1S/C23H30FN7O4/c1-23(2,33)8-11-35-30-17-6-9-31(10-7-17)21-27-12-16(13-28-21)18-5-3-4-15(19(18)24)14-34-22(32)29-20(25)26/h3-5,12-13,33H,6-11,14H2,1-2H3,(H4,25,26,29,32)
InChIKeyVMRNEVWUKMEDKH-UHFFFAOYSA-N
XLogP2.33
TPSA161.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate;hydrochloride
CID 89600723
3-Methylbenzyl 4-[(2-pyrimidinylamino)methyl]-1-piperidinecarboxylate
CID 16109418
(2R,3R)-2,3-dihydroxybutanedioic acid;[2-fluoro-3-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate
CID 146029982
[4-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate;dihydrochloride
CID 146029989
[3-[2-[(1-acetylpiperidin-4-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
CID 66546013
[3-[2-[[1-(Cyclopropanecarbonyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
CID 134819743
[2-Fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl 3-amino-3-iminopropanoate
CID 134819744
Benzyl 4-{[(5-fluoro-pyrimidin-2-yl)amino]methyl}piperidine-1-carboxylate
CID 10132254
4-[(5-Fluoro-pyrimidin-2ylamino)-methyl]-piperidine-1-carboxylic acid-4-cyclopropyl-benzyl ester
CID 10178067
4-[(5-Fluoro-pyrimidin-2-ylamino)-methyl]-piperidine-1-carboxylic acid-4-methyl-benzyl ester
CID 10269763
(6S)-3-[(3S)-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
CID 44511973
Benzyl 4-[5-(2-aminopyrimidin-4-yl)-3-methyl-4-[3-(trifluoromethyl)phenyl]-2,4-dihydroimidazol-2-yl]piperidine-1-carboxylate
CID 54188877

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[2-[4-(3-hydroxy-3-methylbutoxy)iminopiperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [2-fluoro-3-[2-[4-(3-hydroxy-3-methylbutoxy)iminopiperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate (CID 126561501) is [2-fluoro-3-[2-[4-(3-hydroxy-3-methylbutoxy)iminopiperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [2-fluoro-3-[2-[4-(3-hydroxy-3-methylbutoxy)iminopiperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [2-fluoro-3-[2-[4-(3-hydroxy-3-methylbutoxy)iminopiperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate is CC(C)(O)CCON=C1CCN(c2ncc(-c3cccc(COC(=O)N=C(N)N)c3F)cn2)CC1.
What is the InChIKey of [2-fluoro-3-[2-[4-(3-hydroxy-3-methylbutoxy)iminopiperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is VMRNEVWUKMEDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN7O4/c1-23(2,33)8-11-35-30-17-6-9-31(10-7-17)21-27-12-16(13-28-21)18-5-3-4-15(19(18)24)14-34-22(32)29-20(25)26/h3-5,12-13,33H,6-11,14H2,1-2H3,(H4,25,26,29,32).
What are the key properties of [2-fluoro-3-[2-[4-(3-hydroxy-3-methylbutoxy)iminopiperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
[2-fluoro-3-[2-[4-(3-hydroxy-3-methylbutoxy)iminopiperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 487.54 g/mol, XLogP of 2.33, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[2-[4-(3-hydroxy-3-methylbutoxy)iminopiperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 126561501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).