1-[[5-[5-amino-2-(1-ethylimino-3-iminopropan-2-yl)pyridine-4-carboximidoyl]-2-oxo-1-pyridinyl]methyl]cyclobutane-1-carboxamide

C22H27N7O2 — CID 123806803

IUPAC1-[[5-[5-amino-2-(1-ethylimino-3-iminopropan-2-yl)pyridine-4-carboximidoyl]-2-oxo-1-pyridinyl]methyl]cyclobutane-1-carboxamide
SMILES[H]/N=C(\c1ccc(=O)n(CC2(C(N)=O)CCC2)c1)c1cc(C(/C=N/[H])/C=N/CC)ncc1N
InChIInChI=1S/C22H27N7O2/c1-2-27-10-15(9-23)18-8-16(17(24)11-28-18)20(25)14-4-5-19(30)29(12-14)13-22(21(26)31)6-3-7-22/h4-5,8-12,15,23,25H,2-3,6-7,13,24H2,1H3,(H2,26,31)/b23-9+,25-20+,27-10+
InChIKeyUMLVGMREANZVKE-CMARKYLSSA-N
MW421.51 g/mol
LogP1.72
Rot. Bonds9

About 1-[[5-[5-amino-2-(1-ethylimino-3-iminopropan-2-yl)pyridine-4-carboximidoyl]-2-oxo-1-pyridinyl]methyl]cyclobutane-1-carboxamide

1-[[5-[5-amino-2-(1-ethylimino-3-iminopropan-2-yl)pyridine-4-carboximidoyl]-2-oxo-1-pyridinyl]methyl]cyclobutane-1-carboxamide (PubChem CID 123806803) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is 1-[[5-[5-amino-2-(1-ethylimino-3-iminopropan-2-yl)pyridine-4-carboximidoyl]-2-oxo-1-pyridinyl]methyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-[[5-[5-amino-2-(1-ethylimino-3-iminopropan-2-yl)pyridine-4-carboximidoyl]-2-oxo-1-pyridinyl]methyl]cyclobutane-1-carboxamide
PubChem CID123806803
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC Name1-[[5-[5-amino-2-(1-ethylimino-3-iminopropan-2-yl)pyridine-4-carboximidoyl]-2-oxo-1-pyridinyl]methyl]cyclobutane-1-carboxamide
SMILES[H]/N=C(\c1ccc(=O)n(CC2(C(N)=O)CCC2)c1)c1cc(C(/C=N/[H])/C=N/CC)ncc1N
InChIInChI=1S/C22H27N7O2/c1-2-27-10-15(9-23)18-8-16(17(24)11-28-18)20(25)14-4-5-19(30)29(12-14)13-22(21(26)31)6-3-7-22/h4-5,8-12,15,23,25H,2-3,6-7,13,24H2,1H3,(H2,26,31)/b23-9+,25-20+,27-10+
InChIKeyUMLVGMREANZVKE-CMARKYLSSA-N
XLogP1.72
TPSA164.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[[5-[5-amino-2-(1-ethylimino-3-iminopropan-2-yl)pyridine-4-carboximidoyl]-2-oxo-1-pyridinyl]methyl]cyclobutane-1-carboxamide with MolForge

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Related Compounds

N-[6-[5-amino-2-(1-ethylimino-3-iminopropan-2-yl)pyridine-4-carboximidoyl]-2-pyridinyl]azepan-3-amine
CID 123722510
1-[[2-[5-amino-4-(6-piperazin-1-ylpyridine-2-carboximidoyl)-2-pyridinyl]-3-iminopropylidene]amino]-2-methylpropan-2-ol
CID 123193138
4-[6-(4-aminopiperidin-1-yl)-5-methylpyridine-2-carboximidoyl]-6-(1-imino-3-methyliminopropan-2-yl)pyridin-3-amine
CID 123483708
1-[6-[5-amino-2-(1-imino-3-methyliminopropan-2-yl)pyridine-4-carboximidoyl]-2-pyridinyl]azepan-3-amine
CID 123180691
4-[6-(3-aminopiperidin-1-yl)-5-cyclopropylpyridine-2-carboximidoyl]-6-(1-imino-3-methyliminopropan-2-yl)pyridin-3-amine
CID 123415365
[4-amino-5-(4-fluorobenzenecarboximidoyl)-2-pyridinyl]urea
CID 134388543
4-[1-[6-[5-amino-2-(1-imino-3-methyliminopropan-2-yl)pyridine-4-carboximidoyl]-3-methyl-2-pyridinyl]azetidin-3-yl]piperazin-2-one
CID 123983072
6-(1-imino-3-methyliminopropan-2-yl)-4-(6-piperidin-3-yloxypyridine-2-carboximidoyl)pyridin-3-amine
CID 123749644
2-[4-amino-3-(6-methylpyridine-3-carboximidoyl)phenyl]-7-ethyl-2,7-diazaspiro[4.4]nonan-1-one
CID 146412385
4-[1-[2-[(5S)-2-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
CID 154586826
4-[4-[2-[(5S)-2-[3-(5-fluoropyridine-2-carboximidoyl)-4-methylphenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)benzenecarboximidamide
CID 157269721
2-[3-[2-amino-5-(N'-methanimidoylcarbamimidoyl)benzenecarboximidoyl]anilino]-2-oxoacetic acid
CID 142958219

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[5-amino-2-(1-ethylimino-3-iminopropan-2-yl)pyridine-4-carboximidoyl]-2-oxo-1-pyridinyl]methyl]cyclobutane-1-carboxamide?
The IUPAC name of 1-[[5-[5-amino-2-(1-ethylimino-3-iminopropan-2-yl)pyridine-4-carboximidoyl]-2-oxo-1-pyridinyl]methyl]cyclobutane-1-carboxamide (CID 123806803) is 1-[[5-[5-amino-2-(1-ethylimino-3-iminopropan-2-yl)pyridine-4-carboximidoyl]-2-oxo-1-pyridinyl]methyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-[[5-[5-amino-2-(1-ethylimino-3-iminopropan-2-yl)pyridine-4-carboximidoyl]-2-oxo-1-pyridinyl]methyl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-[[5-[5-amino-2-(1-ethylimino-3-iminopropan-2-yl)pyridine-4-carboximidoyl]-2-oxo-1-pyridinyl]methyl]cyclobutane-1-carboxamide is [H]/N=C(\c1ccc(=O)n(CC2(C(N)=O)CCC2)c1)c1cc(C(/C=N/[H])/C=N/CC)ncc1N.
What is the InChIKey of 1-[[5-[5-amino-2-(1-ethylimino-3-iminopropan-2-yl)pyridine-4-carboximidoyl]-2-oxo-1-pyridinyl]methyl]cyclobutane-1-carboxamide?
The InChIKey is UMLVGMREANZVKE-CMARKYLSSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-2-27-10-15(9-23)18-8-16(17(24)11-28-18)20(25)14-4-5-19(30)29(12-14)13-22(21(26)31)6-3-7-22/h4-5,8-12,15,23,25H,2-3,6-7,13,24H2,1H3,(H2,26,31)/b23-9+,25-20+,27-10+.
What are the key properties of 1-[[5-[5-amino-2-(1-ethylimino-3-iminopropan-2-yl)pyridine-4-carboximidoyl]-2-oxo-1-pyridinyl]methyl]cyclobutane-1-carboxamide?
1-[[5-[5-amino-2-(1-ethylimino-3-iminopropan-2-yl)pyridine-4-carboximidoyl]-2-oxo-1-pyridinyl]methyl]cyclobutane-1-carboxamide has a molecular weight of 421.51 g/mol, XLogP of 1.72, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[5-amino-2-(1-ethylimino-3-iminopropan-2-yl)pyridine-4-carboximidoyl]-2-oxo-1-pyridinyl]methyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 123806803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).