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

C21H27FN6O2 — CID 137035265

IUPAC1-acetyl-N'-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILES[H]/N=C/C(=C\N)c1cc(/N=C(\N)C2=C(NC3CCOC3)CCN(C(C)=O)C2)ccc1F
InChIInChI=1S/C21H27FN6O2/c1-13(29)28-6-4-20(26-16-5-7-30-12-16)18(11-28)21(25)27-15-2-3-19(22)17(8-15)14(9-23)10-24/h2-3,8-10,16,23,26H,4-7,11-12,24H2,1H3,(H2,25,27)/b14-10+,23-9+
InChIKeyKQJBSVHZEIDOKB-DUXSHLKJSA-N
MW414.49 g/mol
LogP1.65
Rot. Bonds6

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

1-acetyl-N'-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 137035265) has the molecular formula C21H27FN6O2 and a molecular weight of 414.49 g/mol. Its IUPAC name is 1-acetyl-N'-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

Compound Name1-acetyl-N'-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID137035265
Molecular FormulaC21H27FN6O2
Molecular Weight414.49 g/mol
Exact Mass414.22
IUPAC Name1-acetyl-N'-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILES[H]/N=C/C(=C\N)c1cc(/N=C(\N)C2=C(NC3CCOC3)CCN(C(C)=O)C2)ccc1F
InChIInChI=1S/C21H27FN6O2/c1-13(29)28-6-4-20(26-16-5-7-30-12-16)18(11-28)21(25)27-15-2-3-19(22)17(8-15)14(9-23)10-24/h2-3,8-10,16,23,26H,4-7,11-12,24H2,1H3,(H2,25,27)/b14-10+,23-9+
InChIKeyKQJBSVHZEIDOKB-DUXSHLKJSA-N
XLogP1.65
TPSA129.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

1-acetyl-N'-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,4-difluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 121373065
1-acetyl-N'-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,4-difluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 121373496
1-acetyl-N'-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 121432430
1-acetyl-N'-[4-[(Z)-1-amino-2-(methylamino)ethenyl]-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 132152909
1-acetyl-N'-[2-fluoro-4-(2-iminoethanimidoyl)phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 132152913
1-acetyl-N'-[5-cyano-2-fluoro-4-[(E)-1-(methylamino)prop-1-en-2-yl]phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 132155548
1-acetyl-N'-[3-cyano-2-fluoro-4-[(E)-1-(methylamino)prop-1-en-2-yl]phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 132155587
1-acetyl-N'-[2,6-difluoro-3-[(1E,3Z)-1-(methylamino)penta-1,3-dien-2-yl]phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 132155591
1-acetyl-N'-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-4-(2,2,2-trifluoroethylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137093160
1-acetyl-N'-[3-fluoro-4-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 139398611
1-acetyl-N'-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 145090585
1-acetyl-N'-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 145091397

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N'-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The IUPAC name of 1-acetyl-N'-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 137035265) is 1-acetyl-N'-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.
What is the SMILES notation for 1-acetyl-N'-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The canonical SMILES for 1-acetyl-N'-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is [H]/N=C/C(=C\N)c1cc(/N=C(\N)C2=C(NC3CCOC3)CCN(C(C)=O)C2)ccc1F.
What is the InChIKey of 1-acetyl-N'-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is KQJBSVHZEIDOKB-DUXSHLKJSA-N. The full InChI is InChI=1S/C21H27FN6O2/c1-13(29)28-6-4-20(26-16-5-7-30-12-16)18(11-28)21(25)27-15-2-3-19(22)17(8-15)14(9-23)10-24/h2-3,8-10,16,23,26H,4-7,11-12,24H2,1H3,(H2,25,27)/b14-10+,23-9+.
What are the key properties of 1-acetyl-N'-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
1-acetyl-N'-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 414.49 g/mol, XLogP of 1.65, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N'-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 137035265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).