3-[4-amino-6-[2-[(1-cyclopropylpyrazol-3-yl)methylimino]ethanehydrazonoyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile

C21H20FN9 — CID 174035506

IUPAC3-[4-amino-6-[2-[(1-cyclopropylpyrazol-3-yl)methylimino]ethanehydrazonoyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1-c1nc(N)c(F)c(C(/C=N/Cc2ccn(C3CC3)n2)=NN)n1
InChIInChI=1S/C21H20FN9/c1-12-13(9-23)3-2-4-16(12)21-27-19(18(22)20(24)28-21)17(29-25)11-26-10-14-7-8-31(30-14)15-5-6-15/h2-4,7-8,11,15H,5-6,10,25H2,1H3,(H2,24,27,28)/b26-11+,29-17?
InChIKeyZRDXWWCEGICLMW-XFWUGIHHSA-N
MW417.45 g/mol
LogP2.51
Rot. Bonds6

About 3-[4-amino-6-[2-[(1-cyclopropylpyrazol-3-yl)methylimino]ethanehydrazonoyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile

3-[4-amino-6-[2-[(1-cyclopropylpyrazol-3-yl)methylimino]ethanehydrazonoyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile (PubChem CID 174035506) has the molecular formula C21H20FN9 and a molecular weight of 417.45 g/mol. Its IUPAC name is 3-[4-amino-6-[2-[(1-cyclopropylpyrazol-3-yl)methylimino]ethanehydrazonoyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[4-amino-6-[2-[(1-cyclopropylpyrazol-3-yl)methylimino]ethanehydrazonoyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile
PubChem CID174035506
Molecular FormulaC21H20FN9
Molecular Weight417.45 g/mol
Exact Mass417.18
IUPAC Name3-[4-amino-6-[2-[(1-cyclopropylpyrazol-3-yl)methylimino]ethanehydrazonoyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1-c1nc(N)c(F)c(C(/C=N/Cc2ccn(C3CC3)n2)=NN)n1
InChIInChI=1S/C21H20FN9/c1-12-13(9-23)3-2-4-16(12)21-27-19(18(22)20(24)28-21)17(29-25)11-26-10-14-7-8-31(30-14)15-5-6-15/h2-4,7-8,11,15H,5-6,10,25H2,1H3,(H2,24,27,28)/b26-11+,29-17?
InChIKeyZRDXWWCEGICLMW-XFWUGIHHSA-N
XLogP2.51
TPSA144.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 52.51
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-5-fluoro-6-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 174035493
3-[4-amino-5-fluoro-6-[2-(1H-pyrazol-5-ylmethylimino)ethanehydrazonoyl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 174035508
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-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-chloro-6-[1-[[1-(oxetan-3-yl)pyrazol-3-yl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 168728241
3-[4-amino-6-[3-azido-3-[1-(oxolan-2-ylmethyl)pyrazol-3-yl]prop-1-ynyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile
CID 170175430
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-[[6-[3-(methylsulfonylmethyl)azetidin-1-yl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 170175502
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
3-[4-amino-5-fluoro-6-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 162349444
3-[2-amino-5-fluoro-6-[1-[(1-methylpyrazol-3-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile
CID 168728365

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-6-[2-[(1-cyclopropylpyrazol-3-yl)methylimino]ethanehydrazonoyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile?
The IUPAC name of 3-[4-amino-6-[2-[(1-cyclopropylpyrazol-3-yl)methylimino]ethanehydrazonoyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile (CID 174035506) is 3-[4-amino-6-[2-[(1-cyclopropylpyrazol-3-yl)methylimino]ethanehydrazonoyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[4-amino-6-[2-[(1-cyclopropylpyrazol-3-yl)methylimino]ethanehydrazonoyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile?
The canonical SMILES for 3-[4-amino-6-[2-[(1-cyclopropylpyrazol-3-yl)methylimino]ethanehydrazonoyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile is Cc1c(C#N)cccc1-c1nc(N)c(F)c(C(/C=N/Cc2ccn(C3CC3)n2)=NN)n1.
What is the InChIKey of 3-[4-amino-6-[2-[(1-cyclopropylpyrazol-3-yl)methylimino]ethanehydrazonoyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile?
The InChIKey is ZRDXWWCEGICLMW-XFWUGIHHSA-N. The full InChI is InChI=1S/C21H20FN9/c1-12-13(9-23)3-2-4-16(12)21-27-19(18(22)20(24)28-21)17(29-25)11-26-10-14-7-8-31(30-14)15-5-6-15/h2-4,7-8,11,15H,5-6,10,25H2,1H3,(H2,24,27,28)/b26-11+,29-17?.
What are the key properties of 3-[4-amino-6-[2-[(1-cyclopropylpyrazol-3-yl)methylimino]ethanehydrazonoyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile?
3-[4-amino-6-[2-[(1-cyclopropylpyrazol-3-yl)methylimino]ethanehydrazonoyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile has a molecular weight of 417.45 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-6-[2-[(1-cyclopropylpyrazol-3-yl)methylimino]ethanehydrazonoyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile is sourced from PubChem (CID 174035506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).