6-amino-4-[4-[(2-chlorophenyl)methylamino]-3-methanimidoyl-2-oxo-1-pyridinyl]pyridine-3-carbonitrile;2-(oxolan-3-yl)ethanol

C25H27ClN6O3 — CID 177003948

IUPAC6-amino-4-[4-[(2-chlorophenyl)methylamino]-3-methanimidoyl-2-oxo-1-pyridinyl]pyridine-3-carbonitrile;2-(oxolan-3-yl)ethanol
SMILESOCCC1CCOC1.[H]/N=C/c1c(NCc2ccccc2Cl)ccn(-c2cc(N)ncc2C#N)c1=O
InChIInChI=1S/C19H15ClN6O.C6H12O2/c20-15-4-2-1-3-12(15)10-24-16-5-6-26(19(27)14(16)9-22)17-7-18(23)25-11-13(17)8-21;7-3-1-6-2-4-8-5-6/h1-7,9,11,22,24H,10H2,(H2,23,25);6-7H,1-5H2/b22-9+;
InChIKeyLSFFSTOUXNXKFW-PXSFLOMMSA-N
MW494.98 g/mol
LogP3.35
Rot. Bonds7

About 6-amino-4-[4-[(2-chlorophenyl)methylamino]-3-methanimidoyl-2-oxo-1-pyridinyl]pyridine-3-carbonitrile;2-(oxolan-3-yl)ethanol

6-amino-4-[4-[(2-chlorophenyl)methylamino]-3-methanimidoyl-2-oxo-1-pyridinyl]pyridine-3-carbonitrile;2-(oxolan-3-yl)ethanol (PubChem CID 177003948) has the molecular formula C25H27ClN6O3 and a molecular weight of 494.98 g/mol. Its IUPAC name is 6-amino-4-[4-[(2-chlorophenyl)methylamino]-3-methanimidoyl-2-oxo-1-pyridinyl]pyridine-3-carbonitrile;2-(oxolan-3-yl)ethanol.

Molecular Properties

Compound Name6-amino-4-[4-[(2-chlorophenyl)methylamino]-3-methanimidoyl-2-oxo-1-pyridinyl]pyridine-3-carbonitrile;2-(oxolan-3-yl)ethanol
PubChem CID177003948
Molecular FormulaC25H27ClN6O3
Molecular Weight494.98 g/mol
Exact Mass494.18
IUPAC Name6-amino-4-[4-[(2-chlorophenyl)methylamino]-3-methanimidoyl-2-oxo-1-pyridinyl]pyridine-3-carbonitrile;2-(oxolan-3-yl)ethanol
SMILESOCCC1CCOC1.[H]/N=C/c1c(NCc2ccccc2Cl)ccn(-c2cc(N)ncc2C#N)c1=O
InChIInChI=1S/C19H15ClN6O.C6H12O2/c20-15-4-2-1-3-12(15)10-24-16-5-6-26(19(27)14(16)9-22)17-7-18(23)25-11-13(17)8-21;7-3-1-6-2-4-8-5-6/h1-7,9,11,22,24H,10H2,(H2,23,25);6-7H,1-5H2/b22-9+;
InChIKeyLSFFSTOUXNXKFW-PXSFLOMMSA-N
XLogP3.35
TPSA150.04 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-ene;1-[5-chloro-2-[[2-hydroxy-1-(oxolan-3-yl)ethyl]amino]-4-pyridinyl]-4-[(2-chlorophenyl)methylamino]-3-methanimidoylpyridin-2-one
CID 177003884
4-[4-[(2-fluorophenyl)methylamino]-3-methanimidoyl-2-oxo-1-pyridinyl]-6-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carbonitrile
CID 177004350
4-[(2-chlorophenyl)methylamino]-N-(2-morpholin-4-ylphenyl)-3-nitrobenzamide
CID 5092379
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 109385275
2,3-difluoro-4-(oxolan-3-ylmethylamino)benzonitrile
CID 114017704
3-amino-2-[(2-chlorophenyl)methylamino]pyridine-4-carbonitrile
CID 82816953
5-chloro-N-[(2-chlorophenyl)methyl]-6-[(3R)-oxolan-3-yl]oxypyridine-3-carboxamide
CID 124891774
4-[[2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylamino]-3-nitrobenzonitrile
CID 2766123
4-[(2-chlorophenyl)methylamino]quinoline-3-carbonitrile
CID 43668942
2-[(2-chlorophenyl)methylamino]-4-methoxybenzonitrile
CID 81299307
6,8-dimethoxy-4-[3-(oxolan-3-yl)propylamino]quinoline-3-carbonitrile
CID 166235549
methyl 3-amino-4-methanimidoyl-2-methyl-5-(oxolan-3-ylmethylamino)benzoate
CID 142345915

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[4-[(2-chlorophenyl)methylamino]-3-methanimidoyl-2-oxo-1-pyridinyl]pyridine-3-carbonitrile;2-(oxolan-3-yl)ethanol?
The IUPAC name of 6-amino-4-[4-[(2-chlorophenyl)methylamino]-3-methanimidoyl-2-oxo-1-pyridinyl]pyridine-3-carbonitrile;2-(oxolan-3-yl)ethanol (CID 177003948) is 6-amino-4-[4-[(2-chlorophenyl)methylamino]-3-methanimidoyl-2-oxo-1-pyridinyl]pyridine-3-carbonitrile;2-(oxolan-3-yl)ethanol.
What is the SMILES notation for 6-amino-4-[4-[(2-chlorophenyl)methylamino]-3-methanimidoyl-2-oxo-1-pyridinyl]pyridine-3-carbonitrile;2-(oxolan-3-yl)ethanol?
The canonical SMILES for 6-amino-4-[4-[(2-chlorophenyl)methylamino]-3-methanimidoyl-2-oxo-1-pyridinyl]pyridine-3-carbonitrile;2-(oxolan-3-yl)ethanol is OCCC1CCOC1.[H]/N=C/c1c(NCc2ccccc2Cl)ccn(-c2cc(N)ncc2C#N)c1=O.
What is the InChIKey of 6-amino-4-[4-[(2-chlorophenyl)methylamino]-3-methanimidoyl-2-oxo-1-pyridinyl]pyridine-3-carbonitrile;2-(oxolan-3-yl)ethanol?
The InChIKey is LSFFSTOUXNXKFW-PXSFLOMMSA-N. The full InChI is InChI=1S/C19H15ClN6O.C6H12O2/c20-15-4-2-1-3-12(15)10-24-16-5-6-26(19(27)14(16)9-22)17-7-18(23)25-11-13(17)8-21;7-3-1-6-2-4-8-5-6/h1-7,9,11,22,24H,10H2,(H2,23,25);6-7H,1-5H2/b22-9+;.
What are the key properties of 6-amino-4-[4-[(2-chlorophenyl)methylamino]-3-methanimidoyl-2-oxo-1-pyridinyl]pyridine-3-carbonitrile;2-(oxolan-3-yl)ethanol?
6-amino-4-[4-[(2-chlorophenyl)methylamino]-3-methanimidoyl-2-oxo-1-pyridinyl]pyridine-3-carbonitrile;2-(oxolan-3-yl)ethanol has a molecular weight of 494.98 g/mol, XLogP of 3.35, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-[4-[(2-chlorophenyl)methylamino]-3-methanimidoyl-2-oxo-1-pyridinyl]pyridine-3-carbonitrile;2-(oxolan-3-yl)ethanol is sourced from PubChem (CID 177003948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).