[2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(1-hydroxy-2-methylpropyl)-3-methylcyclohexa-1,5-dien-1-yl]pyrazine-2-carboximidate

C25H31FN6O2 — CID 91292095

IUPAC[2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(1-hydroxy-2-methylpropyl)-3-methylcyclohexa-1,5-dien-1-yl]pyrazine-2-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccc(CNC)cc1F)c1nc(C2=CC(C)C(C(O)C(C)C)C=C2)cnc1N
InChIInChI=1S/C25H31FN6O2/c1-13(2)22(33)17-8-6-16(9-14(17)3)20-12-31-23(27)21(32-20)25(29)34-24(28)18-7-5-15(11-30-4)10-19(18)26/h5-10,12-14,17,22,28-30,33H,11H2,1-4H3,(H2,27,31)/b28-24+,29-25-
InChIKeyGROXZISECOPSRW-CIMIHRMLSA-N
MW466.56 g/mol
LogP3.51
Rot. Bonds7

About [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(1-hydroxy-2-methylpropyl)-3-methylcyclohexa-1,5-dien-1-yl]pyrazine-2-carboximidate

[2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(1-hydroxy-2-methylpropyl)-3-methylcyclohexa-1,5-dien-1-yl]pyrazine-2-carboximidate (PubChem CID 91292095) has the molecular formula C25H31FN6O2 and a molecular weight of 466.56 g/mol. Its IUPAC name is [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(1-hydroxy-2-methylpropyl)-3-methylcyclohexa-1,5-dien-1-yl]pyrazine-2-carboximidate.

Molecular Properties

Compound Name[2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(1-hydroxy-2-methylpropyl)-3-methylcyclohexa-1,5-dien-1-yl]pyrazine-2-carboximidate
PubChem CID91292095
Molecular FormulaC25H31FN6O2
Molecular Weight466.56 g/mol
Exact Mass466.25
IUPAC Name[2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(1-hydroxy-2-methylpropyl)-3-methylcyclohexa-1,5-dien-1-yl]pyrazine-2-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccc(CNC)cc1F)c1nc(C2=CC(C)C(C(O)C(C)C)C=C2)cnc1N
InChIInChI=1S/C25H31FN6O2/c1-13(2)22(33)17-8-6-16(9-14(17)3)20-12-31-23(27)21(32-20)25(29)34-24(28)18-7-5-15(11-30-4)10-19(18)26/h5-10,12-14,17,22,28-30,33H,11H2,1-4H3,(H2,27,31)/b28-24+,29-25-
InChIKeyGROXZISECOPSRW-CIMIHRMLSA-N
XLogP3.51
TPSA140.99 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

[2-Fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxy-4-methylpentan-2-yl)sulfinylphenyl]pyrazine-2-carboximidate
CID 59471851
[2-Fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate
CID 89022611
[4-(Methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(2-hydroxyethylsulfinamoyl)phenyl]pyrazine-2-carboximidate
CID 59472013
[4-(Methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(3-hydroxypropylsulfinyl)phenyl]pyrazine-2-carboximidate
CID 59472092
[4-(Methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(4-hydroxybutan-2-ylsulfinyl)phenyl]pyrazine-2-carboximidate
CID 89022604
N-[5-(4-fluorophenyl)-3-[hydroxy(phenyl)methyl]pyrazin-2-yl]acetamide
CID 68397827
2-[4-[5-Amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]morpholine-4-carbaldehyde
CID 71711918
2-[4-(5-Aminopyrazin-2-yl)-3-fluorophenyl]-2-(hydroxymethyl)-3-phenylmorpholine-4-carbaldehyde
CID 90320011
1-[4-[5-Amino-6-[3-amino-3-[3-fluoro-4-(methylaminomethyl)phenyl]prop-1-en-2-yl]pyrazin-2-yl]phenyl]-2-methylpropan-1-ol
CID 91163574
5-[2-Fluoro-4-[2-(oxan-4-yloxy)-2,5-dihydropyridin-3-yl]phenyl]pyrazin-2-amine
CID 123689566
20-Amino-14-fluoro-10-(1-hydroxyethylimino)-9,17-dimethyl-5-propan-2-yl-18-oxa-6,9,21,23-tetrazatetracyclo[17.3.1.02,7.011,16]tricosa-1(22),2,6,11(16),12,14,19(23),20-octaene-3-carbonitrile
CID 123876667
2-[2-[4-(5-Aminopyrazin-2-yl)-3-fluorophenyl]phenyl]-2-(hydroxymethyl)morpholine-4-carbaldehyde
CID 130356458

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(1-hydroxy-2-methylpropyl)-3-methylcyclohexa-1,5-dien-1-yl]pyrazine-2-carboximidate?
The IUPAC name of [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(1-hydroxy-2-methylpropyl)-3-methylcyclohexa-1,5-dien-1-yl]pyrazine-2-carboximidate (CID 91292095) is [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(1-hydroxy-2-methylpropyl)-3-methylcyclohexa-1,5-dien-1-yl]pyrazine-2-carboximidate.
What is the SMILES notation for [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(1-hydroxy-2-methylpropyl)-3-methylcyclohexa-1,5-dien-1-yl]pyrazine-2-carboximidate?
The canonical SMILES for [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(1-hydroxy-2-methylpropyl)-3-methylcyclohexa-1,5-dien-1-yl]pyrazine-2-carboximidate is [H]/N=C(\O/C(=N/[H])c1ccc(CNC)cc1F)c1nc(C2=CC(C)C(C(O)C(C)C)C=C2)cnc1N.
What is the InChIKey of [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(1-hydroxy-2-methylpropyl)-3-methylcyclohexa-1,5-dien-1-yl]pyrazine-2-carboximidate?
The InChIKey is GROXZISECOPSRW-CIMIHRMLSA-N. The full InChI is InChI=1S/C25H31FN6O2/c1-13(2)22(33)17-8-6-16(9-14(17)3)20-12-31-23(27)21(32-20)25(29)34-24(28)18-7-5-15(11-30-4)10-19(18)26/h5-10,12-14,17,22,28-30,33H,11H2,1-4H3,(H2,27,31)/b28-24+,29-25-.
What are the key properties of [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(1-hydroxy-2-methylpropyl)-3-methylcyclohexa-1,5-dien-1-yl]pyrazine-2-carboximidate?
[2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(1-hydroxy-2-methylpropyl)-3-methylcyclohexa-1,5-dien-1-yl]pyrazine-2-carboximidate has a molecular weight of 466.56 g/mol, XLogP of 3.51, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(1-hydroxy-2-methylpropyl)-3-methylcyclohexa-1,5-dien-1-yl]pyrazine-2-carboximidate is sourced from PubChem (CID 91292095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).