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

C23H31FN6O2 — CID 159369992

IUPAC1-acetyl-N'-[4-(3-amino-1-methyliminobut-2-en-2-yl)-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESC/N=C/C(=C(C)N)c1ccc(/N=C(\N)C2=C(NC3CCOC3)CCN(C(C)=O)C2)c(F)c1
InChIInChI=1S/C23H31FN6O2/c1-14(25)18(11-27-3)16-4-5-22(20(24)10-16)29-23(26)19-12-30(15(2)31)8-6-21(19)28-17-7-9-32-13-17/h4-5,10-11,17,28H,6-9,12-13,25H2,1-3H3,(H2,26,29)/b18-14?,27-11+
InChIKeyBQHBXSXSNUZLJL-KNRKAVBYSA-N
MW442.54 g/mol
LogP2.09
Rot. Bonds6

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

1-acetyl-N'-[4-(3-amino-1-methyliminobut-2-en-2-yl)-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 159369992) has the molecular formula C23H31FN6O2 and a molecular weight of 442.54 g/mol. Its IUPAC name is 1-acetyl-N'-[4-(3-amino-1-methyliminobut-2-en-2-yl)-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

Compound Name1-acetyl-N'-[4-(3-amino-1-methyliminobut-2-en-2-yl)-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID159369992
Molecular FormulaC23H31FN6O2
Molecular Weight442.54 g/mol
Exact Mass442.25
IUPAC Name1-acetyl-N'-[4-(3-amino-1-methyliminobut-2-en-2-yl)-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESC/N=C/C(=C(C)N)c1ccc(/N=C(\N)C2=C(NC3CCOC3)CCN(C(C)=O)C2)c(F)c1
InChIInChI=1S/C23H31FN6O2/c1-14(25)18(11-27-3)16-4-5-22(20(24)10-16)29-23(26)19-12-30(15(2)31)8-6-21(19)28-17-7-9-32-13-17/h4-5,10-11,17,28H,6-9,12-13,25H2,1-3H3,(H2,26,29)/b18-14?,27-11+
InChIKeyBQHBXSXSNUZLJL-KNRKAVBYSA-N
XLogP2.09
TPSA118.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.09
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N'-[4-(3-amino-1-methyliminobut-2-en-2-yl)-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The IUPAC name of 1-acetyl-N'-[4-(3-amino-1-methyliminobut-2-en-2-yl)-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 159369992) is 1-acetyl-N'-[4-(3-amino-1-methyliminobut-2-en-2-yl)-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.
What is the SMILES notation for 1-acetyl-N'-[4-(3-amino-1-methyliminobut-2-en-2-yl)-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The canonical SMILES for 1-acetyl-N'-[4-(3-amino-1-methyliminobut-2-en-2-yl)-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is C/N=C/C(=C(C)N)c1ccc(/N=C(\N)C2=C(NC3CCOC3)CCN(C(C)=O)C2)c(F)c1.
What is the InChIKey of 1-acetyl-N'-[4-(3-amino-1-methyliminobut-2-en-2-yl)-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is BQHBXSXSNUZLJL-KNRKAVBYSA-N. The full InChI is InChI=1S/C23H31FN6O2/c1-14(25)18(11-27-3)16-4-5-22(20(24)10-16)29-23(26)19-12-30(15(2)31)8-6-21(19)28-17-7-9-32-13-17/h4-5,10-11,17,28H,6-9,12-13,25H2,1-3H3,(H2,26,29)/b18-14?,27-11+.
What are the key properties of 1-acetyl-N'-[4-(3-amino-1-methyliminobut-2-en-2-yl)-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
1-acetyl-N'-[4-(3-amino-1-methyliminobut-2-en-2-yl)-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 442.54 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N'-[4-(3-amino-1-methyliminobut-2-en-2-yl)-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 159369992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).