3-[4-amino-5-fluoro-6-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile

C22H21FN8O — CID 174035493

IUPAC3-[4-amino-5-fluoro-6-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile
SMILESCOCc1cccc(C/N=C/C(=NN)c2nc(-c3cccc(C#N)c3C)nc(N)c2F)n1
InChIInChI=1S/C22H21FN8O/c1-13-14(9-24)5-3-8-17(13)22-29-20(19(23)21(25)30-22)18(31-26)11-27-10-15-6-4-7-16(28-15)12-32-2/h3-8,11H,10,12,26H2,1-2H3,(H2,25,29,30)/b27-11+,31-18?
InChIKeyZKVXNETXFZESTR-CHMJCDIESA-N
MW432.46 g/mol
LogP2.52
Rot. Bonds7

About 3-[4-amino-5-fluoro-6-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile

3-[4-amino-5-fluoro-6-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile (PubChem CID 174035493) has the molecular formula C22H21FN8O and a molecular weight of 432.46 g/mol. Its IUPAC name is 3-[4-amino-5-fluoro-6-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[4-amino-5-fluoro-6-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile
PubChem CID174035493
Molecular FormulaC22H21FN8O
Molecular Weight432.46 g/mol
Exact Mass432.18
IUPAC Name3-[4-amino-5-fluoro-6-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile
SMILESCOCc1cccc(C/N=C/C(=NN)c2nc(-c3cccc(C#N)c3C)nc(N)c2F)n1
InChIInChI=1S/C22H21FN8O/c1-13-14(9-24)5-3-8-17(13)22-29-20(19(23)21(25)30-22)18(31-26)11-27-10-15-6-4-7-16(28-15)12-32-2/h3-8,11H,10,12,26H2,1-2H3,(H2,25,29,30)/b27-11+,31-18?
InChIKeyZKVXNETXFZESTR-CHMJCDIESA-N
XLogP2.52
TPSA148.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[4-amino-6-[2-[(1-cyclopropylpyrazol-3-yl)methylimino]ethanehydrazonoyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile
CID 174035506
3-[4-amino-5-fluoro-6-[2-(1H-pyrazol-5-ylmethylimino)ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 174035508
3-[4-amino-5-chloro-6-[2-[[1-(2-hydroxy-2-methylpropyl)-2-oxo-3-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 174035478
3-[2-(dimethylamino)-6-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-4-yl]benzonitrile
CID 162455457
4-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]-6-(3-methylsulfonylphenyl)pyrimidin-2-amine
CID 174111618
3-[6-[[[2-[2-amino-6-(3-cyano-2-methoxyphenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-3-methylbutanoic acid
CID 159522355
2-[1-[6-[[[(2E)-2-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]cyclobutyl]acetic acid
CID 156666502
6-[[4-[6-amino-2-(3-cyano-2-methylphenyl)-5-fluoropyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-sulfonamide
CID 170175499
(2S)-2-[6-[[[2-(2-amino-8-methylquinazolin-4-yl)-2-hydrazinylideneethylidene]amino]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol
CID 157397619
3-[4-amino-6-[1-[(1,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile
CID 168728230
3-[4-amino-5-fluoro-6-[1-[(2-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 168728301
3-[4-amino-5-fluoro-6-[1-(1H-pyrazol-5-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 168728338

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-fluoro-6-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile?
The IUPAC name of 3-[4-amino-5-fluoro-6-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile (CID 174035493) is 3-[4-amino-5-fluoro-6-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[4-amino-5-fluoro-6-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile?
The canonical SMILES for 3-[4-amino-5-fluoro-6-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile is COCc1cccc(C/N=C/C(=NN)c2nc(-c3cccc(C#N)c3C)nc(N)c2F)n1.
What is the InChIKey of 3-[4-amino-5-fluoro-6-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile?
The InChIKey is ZKVXNETXFZESTR-CHMJCDIESA-N. The full InChI is InChI=1S/C22H21FN8O/c1-13-14(9-24)5-3-8-17(13)22-29-20(19(23)21(25)30-22)18(31-26)11-27-10-15-6-4-7-16(28-15)12-32-2/h3-8,11H,10,12,26H2,1-2H3,(H2,25,29,30)/b27-11+,31-18?.
What are the key properties of 3-[4-amino-5-fluoro-6-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile?
3-[4-amino-5-fluoro-6-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile has a molecular weight of 432.46 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-fluoro-6-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile is sourced from PubChem (CID 174035493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).