1-acetyl-4-amino-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide

C18H23FN6O — CID 147348685

IUPAC1-acetyl-4-amino-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESC/N=C/C(=CN)c1ccc(/N=C(\N)C2=C(N)CCN(C(C)=O)C2)c(F)c1
InChIInChI=1S/C18H23FN6O/c1-11(26)25-6-5-16(21)14(10-25)18(22)24-17-4-3-12(7-15(17)19)13(8-20)9-23-2/h3-4,7-9H,5-6,10,20-21H2,1-2H3,(H2,22,24)/b13-8?,23-9+
InChIKeyFJYNOYMAHBGFEC-PNJQBZOASA-N
MW358.42 g/mol
LogP1.28
Rot. Bonds4

About 1-acetyl-4-amino-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide

1-acetyl-4-amino-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 147348685) has the molecular formula C18H23FN6O and a molecular weight of 358.42 g/mol. Its IUPAC name is 1-acetyl-4-amino-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

Compound Name1-acetyl-4-amino-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID147348685
Molecular FormulaC18H23FN6O
Molecular Weight358.42 g/mol
Exact Mass358.19
IUPAC Name1-acetyl-4-amino-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESC/N=C/C(=CN)c1ccc(/N=C(\N)C2=C(N)CCN(C(C)=O)C2)c(F)c1
InChIInChI=1S/C18H23FN6O/c1-11(26)25-6-5-16(21)14(10-25)18(22)24-17-4-3-12(7-15(17)19)13(8-20)9-23-2/h3-4,7-9H,5-6,10,20-21H2,1-2H3,(H2,22,24)/b13-8?,23-9+
InChIKeyFJYNOYMAHBGFEC-PNJQBZOASA-N
XLogP1.28
TPSA123.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

US9763922, Example 24
CID 121373497
(E)-9-methyl-2-(methylamino)-3-((p-tolylimino)methyl)-4H-pyrido[1,2-a]pyrimidin-4-one
CID 764885
4-Amino-1-[4-[(3-aminopropylamino)methyl]phenyl]-5-fluoropyrimidin-2-one
CID 66581315
4-Amino-1-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-one
CID 66581715
5-amino-3-(5-amino-2-fluorophenyl)-1-ethyl-3-methyl-2H-pyrazin-6-one
CID 68110418
2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-fluorophenyl]methylamino]propyl]guanidine
CID 70646033
2-[3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-fluorophenyl]methylamino]propyl]guanidine
CID 70653681
2-[(2S)-3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine
CID 70653765
2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3-fluorophenyl]methylamino]propyl]guanidine
CID 90210330
2-[(2R)-2-fluoro-3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
CID 90212377
2-[3-[[2-fluoro-4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
CID 90212389
2-(3-fluoropropyl)-1-[3-[[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
CID 90212523

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-amino-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The IUPAC name of 1-acetyl-4-amino-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 147348685) is 1-acetyl-4-amino-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide.
What is the SMILES notation for 1-acetyl-4-amino-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The canonical SMILES for 1-acetyl-4-amino-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide is C/N=C/C(=CN)c1ccc(/N=C(\N)C2=C(N)CCN(C(C)=O)C2)c(F)c1.
What is the InChIKey of 1-acetyl-4-amino-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is FJYNOYMAHBGFEC-PNJQBZOASA-N. The full InChI is InChI=1S/C18H23FN6O/c1-11(26)25-6-5-16(21)14(10-25)18(22)24-17-4-3-12(7-15(17)19)13(8-20)9-23-2/h3-4,7-9H,5-6,10,20-21H2,1-2H3,(H2,22,24)/b13-8?,23-9+.
What are the key properties of 1-acetyl-4-amino-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
1-acetyl-4-amino-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 358.42 g/mol, XLogP of 1.28, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-amino-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-2-fluorophenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 147348685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).