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

C22H29FN6O2 — CID 154508698

IUPAC1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-3-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESC/N=C/C(=CN)c1ccc(/N=C(\N)C2=C(NC3CCOC3)CCN(C(C)=O)C2)cc1F
InChIInChI=1S/C22H29FN6O2/c1-14(30)29-7-5-21(27-17-6-8-31-13-17)19(12-29)22(25)28-16-3-4-18(20(23)9-16)15(10-24)11-26-2/h3-4,9-11,17,27H,5-8,12-13,24H2,1-2H3,(H2,25,28)/b15-10?,26-11+
InChIKeyPXGRKSLSJPNVMA-IFSNBIJTSA-N
MW428.51 g/mol
LogP1.70
Rot. Bonds6

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

1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-3-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 154508698) has the molecular formula C22H29FN6O2 and a molecular weight of 428.51 g/mol. Its IUPAC name is 1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-3-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

Compound Name1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-3-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID154508698
Molecular FormulaC22H29FN6O2
Molecular Weight428.51 g/mol
Exact Mass428.23
IUPAC Name1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-3-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESC/N=C/C(=CN)c1ccc(/N=C(\N)C2=C(NC3CCOC3)CCN(C(C)=O)C2)cc1F
InChIInChI=1S/C22H29FN6O2/c1-14(30)29-7-5-21(27-17-6-8-31-13-17)19(12-29)22(25)28-16-3-4-18(20(23)9-16)15(10-24)11-26-2/h3-4,9-11,17,27H,5-8,12-13,24H2,1-2H3,(H2,25,28)/b15-10?,26-11+
InChIKeyPXGRKSLSJPNVMA-IFSNBIJTSA-N
XLogP1.70
TPSA118.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 51.70
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-(1-amino-3-methyliminoprop-1-en-2-yl)-3-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The IUPAC name of 1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-3-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 154508698) is 1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-3-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.
What is the SMILES notation for 1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-3-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The canonical SMILES for 1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-3-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is C/N=C/C(=CN)c1ccc(/N=C(\N)C2=C(NC3CCOC3)CCN(C(C)=O)C2)cc1F.
What is the InChIKey of 1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-3-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is PXGRKSLSJPNVMA-IFSNBIJTSA-N. The full InChI is InChI=1S/C22H29FN6O2/c1-14(30)29-7-5-21(27-17-6-8-31-13-17)19(12-29)22(25)28-16-3-4-18(20(23)9-16)15(10-24)11-26-2/h3-4,9-11,17,27H,5-8,12-13,24H2,1-2H3,(H2,25,28)/b15-10?,26-11+.
What are the key properties of 1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-3-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-3-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 428.51 g/mol, XLogP of 1.70, 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-(1-amino-3-methyliminoprop-1-en-2-yl)-3-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 154508698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).