[5-cyano-3-fluoro-4-(4-phenoxyanilino)-2-pyridinyl]methyl N,N-dimethylcarbamimidate

C22H20FN5O2 — CID 177284567

IUPAC[5-cyano-3-fluoro-4-(4-phenoxyanilino)-2-pyridinyl]methyl N,N-dimethylcarbamimidate
SMILES[H]/N=C(/OCc1ncc(C#N)c(Nc2ccc(Oc3ccccc3)cc2)c1F)N(C)C
InChIInChI=1S/C22H20FN5O2/c1-28(2)22(25)29-14-19-20(23)21(15(12-24)13-26-19)27-16-8-10-18(11-9-16)30-17-6-4-3-5-7-17/h3-11,13,25H,14H2,1-2H3,(H,26,27)/b25-22+
InChIKeySYIQJDJSEJQVAV-YYDJUVGSSA-N
MW405.43 g/mol
LogP4.64
Rot. Bonds6

About [5-cyano-3-fluoro-4-(4-phenoxyanilino)-2-pyridinyl]methyl N,N-dimethylcarbamimidate

[5-cyano-3-fluoro-4-(4-phenoxyanilino)-2-pyridinyl]methyl N,N-dimethylcarbamimidate (PubChem CID 177284567) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is [5-cyano-3-fluoro-4-(4-phenoxyanilino)-2-pyridinyl]methyl N,N-dimethylcarbamimidate.

Molecular Properties

Compound Name[5-cyano-3-fluoro-4-(4-phenoxyanilino)-2-pyridinyl]methyl N,N-dimethylcarbamimidate
PubChem CID177284567
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name[5-cyano-3-fluoro-4-(4-phenoxyanilino)-2-pyridinyl]methyl N,N-dimethylcarbamimidate
SMILES[H]/N=C(/OCc1ncc(C#N)c(Nc2ccc(Oc3ccccc3)cc2)c1F)N(C)C
InChIInChI=1S/C22H20FN5O2/c1-28(2)22(25)29-14-19-20(23)21(15(12-24)13-26-19)27-16-8-10-18(11-9-16)30-17-6-4-3-5-7-17/h3-11,13,25H,14H2,1-2H3,(H,26,27)/b25-22+
InChIKeySYIQJDJSEJQVAV-YYDJUVGSSA-N
XLogP4.64
TPSA94.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 54.64
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

[4-(4-phenoxyanilino)pyrimidin-2-yl]methyl N,N-dimethylcarbamimidate
CID 177284291
[4-(4-phenoxyanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl N,N-dimethylcarbamimidate
CID 177284344
4-(4-phenoxyanilino)benzo[h]quinoline-3-carbonitrile
CID 69372675
[1-methyl-3-(4-phenoxyphenyl)pyrazolo[4,3-d]pyrimidin-5-yl]methyl N,N-dimethylcarbamimidate
CID 177284465
7-bromo-4-(4-phenoxyanilino)quinoline-3-carbonitrile
CID 23437881
3-cyano-N,N,5-trimethyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 22179471
4-(4-ethoxyanilino)quinoline-3-carbonitrile
CID 50768656
3-cyano-5-(methoxymethyl)-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179569
4-anilino-6-ethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055711
[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl] trifluoromethanesulfonate
CID 86594742
5-amino-3-cyano-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179432
[4-amino-6-(naphthalen-2-ylamino)-1,3,5-triazin-2-yl]methyl N,N-dimethylcarbamimidate
CID 177284860

Frequently Asked Questions

What is the IUPAC name of [5-cyano-3-fluoro-4-(4-phenoxyanilino)-2-pyridinyl]methyl N,N-dimethylcarbamimidate?
The IUPAC name of [5-cyano-3-fluoro-4-(4-phenoxyanilino)-2-pyridinyl]methyl N,N-dimethylcarbamimidate (CID 177284567) is [5-cyano-3-fluoro-4-(4-phenoxyanilino)-2-pyridinyl]methyl N,N-dimethylcarbamimidate.
What is the SMILES notation for [5-cyano-3-fluoro-4-(4-phenoxyanilino)-2-pyridinyl]methyl N,N-dimethylcarbamimidate?
The canonical SMILES for [5-cyano-3-fluoro-4-(4-phenoxyanilino)-2-pyridinyl]methyl N,N-dimethylcarbamimidate is [H]/N=C(/OCc1ncc(C#N)c(Nc2ccc(Oc3ccccc3)cc2)c1F)N(C)C.
What is the InChIKey of [5-cyano-3-fluoro-4-(4-phenoxyanilino)-2-pyridinyl]methyl N,N-dimethylcarbamimidate?
The InChIKey is SYIQJDJSEJQVAV-YYDJUVGSSA-N. The full InChI is InChI=1S/C22H20FN5O2/c1-28(2)22(25)29-14-19-20(23)21(15(12-24)13-26-19)27-16-8-10-18(11-9-16)30-17-6-4-3-5-7-17/h3-11,13,25H,14H2,1-2H3,(H,26,27)/b25-22+.
What are the key properties of [5-cyano-3-fluoro-4-(4-phenoxyanilino)-2-pyridinyl]methyl N,N-dimethylcarbamimidate?
[5-cyano-3-fluoro-4-(4-phenoxyanilino)-2-pyridinyl]methyl N,N-dimethylcarbamimidate has a molecular weight of 405.43 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyano-3-fluoro-4-(4-phenoxyanilino)-2-pyridinyl]methyl N,N-dimethylcarbamimidate is sourced from PubChem (CID 177284567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).