3-[4-amino-5-fluoro-6-[2-(1H-pyrazol-5-ylmethylimino)ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile

C18H16FN9 — CID 174035508

IUPAC3-[4-amino-5-fluoro-6-[2-(1H-pyrazol-5-ylmethylimino)ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1-c1nc(N)c(F)c(C(/C=N/Cc2ccn[nH]2)=NN)n1
InChIInChI=1S/C18H16FN9/c1-10-11(7-20)3-2-4-13(10)18-25-16(15(19)17(21)26-18)14(27-22)9-23-8-12-5-6-24-28-12/h2-6,9H,8,22H2,1H3,(H,24,28)(H2,21,25,26)/b23-9+,27-14?
InChIKeyRSCVBHRRRQTOBI-NYFGQNIESA-N
MW377.39 g/mol
LogP1.70
Rot. Bonds5

About 3-[4-amino-5-fluoro-6-[2-(1H-pyrazol-5-ylmethylimino)ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile

3-[4-amino-5-fluoro-6-[2-(1H-pyrazol-5-ylmethylimino)ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile (PubChem CID 174035508) has the molecular formula C18H16FN9 and a molecular weight of 377.39 g/mol. Its IUPAC name is 3-[4-amino-5-fluoro-6-[2-(1H-pyrazol-5-ylmethylimino)ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[4-amino-5-fluoro-6-[2-(1H-pyrazol-5-ylmethylimino)ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile
PubChem CID174035508
Molecular FormulaC18H16FN9
Molecular Weight377.39 g/mol
Exact Mass377.15
IUPAC Name3-[4-amino-5-fluoro-6-[2-(1H-pyrazol-5-ylmethylimino)ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1-c1nc(N)c(F)c(C(/C=N/Cc2ccn[nH]2)=NN)n1
InChIInChI=1S/C18H16FN9/c1-10-11(7-20)3-2-4-13(10)18-25-16(15(19)17(21)26-18)14(27-22)9-23-8-12-5-6-24-28-12/h2-6,9H,8,22H2,1H3,(H,24,28)(H2,21,25,26)/b23-9+,27-14?
InChIKeyRSCVBHRRRQTOBI-NYFGQNIESA-N
XLogP1.70
TPSA155.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-5-fluoro-6-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 174035493
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-[1-(1H-pyrazol-5-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 168728338
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-[4-amino-5-fluoro-6-[1-[(2-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 168728301
6-[[4-[6-amino-2-(3-cyano-2-methylphenyl)-5-fluoropyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-sulfonamide
CID 170175499
3-[4-amino-6-[1-[(1,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile
CID 168728230
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
3-[4-amino-5-fluoro-6-[1-[[1-(oxan-4-yl)pyrazol-3-yl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 168728355
3-[4-amino-6-[1-[[3-(ethoxymethoxy)-6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile
CID 168728242
3-(3-amino-2-pyridinyl)-2-fluorobenzonitrile
CID 175711323
3-[4-amino-5-fluoro-6-[1-[[6-[3-(methylsulfonylmethyl)azetidin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 170175502

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-fluoro-6-[2-(1H-pyrazol-5-ylmethylimino)ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile?
The IUPAC name of 3-[4-amino-5-fluoro-6-[2-(1H-pyrazol-5-ylmethylimino)ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile (CID 174035508) is 3-[4-amino-5-fluoro-6-[2-(1H-pyrazol-5-ylmethylimino)ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[4-amino-5-fluoro-6-[2-(1H-pyrazol-5-ylmethylimino)ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile?
The canonical SMILES for 3-[4-amino-5-fluoro-6-[2-(1H-pyrazol-5-ylmethylimino)ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile is Cc1c(C#N)cccc1-c1nc(N)c(F)c(C(/C=N/Cc2ccn[nH]2)=NN)n1.
What is the InChIKey of 3-[4-amino-5-fluoro-6-[2-(1H-pyrazol-5-ylmethylimino)ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile?
The InChIKey is RSCVBHRRRQTOBI-NYFGQNIESA-N. The full InChI is InChI=1S/C18H16FN9/c1-10-11(7-20)3-2-4-13(10)18-25-16(15(19)17(21)26-18)14(27-22)9-23-8-12-5-6-24-28-12/h2-6,9H,8,22H2,1H3,(H,24,28)(H2,21,25,26)/b23-9+,27-14?.
What are the key properties of 3-[4-amino-5-fluoro-6-[2-(1H-pyrazol-5-ylmethylimino)ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile?
3-[4-amino-5-fluoro-6-[2-(1H-pyrazol-5-ylmethylimino)ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile has a molecular weight of 377.39 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-fluoro-6-[2-(1H-pyrazol-5-ylmethylimino)ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile is sourced from PubChem (CID 174035508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).