N-(N'-ethylcarbamimidoyl)-2-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-N,2-dimethylpropanamide

C20H26FN5O2 — CID 123886971

IUPACN-(N'-ethylcarbamimidoyl)-2-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-N,2-dimethylpropanamide
SMILESCC/N=C(\N)N(C)C(=O)C(C)(C)c1cc(Nc2ccc(OC)nc2)ccc1F
InChIInChI=1S/C20H26FN5O2/c1-6-23-19(22)26(4)18(27)20(2,3)15-11-13(7-9-16(15)21)25-14-8-10-17(28-5)24-12-14/h7-12,25H,6H2,1-5H3,(H2,22,23)
InChIKeyHXGKQZOBHUXEMC-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.04
Rot. Bonds6

About N-(N'-ethylcarbamimidoyl)-2-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-N,2-dimethylpropanamide

N-(N'-ethylcarbamimidoyl)-2-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-N,2-dimethylpropanamide (PubChem CID 123886971) has the molecular formula C20H26FN5O2 and a molecular weight of 387.46 g/mol. Its IUPAC name is N-(N'-ethylcarbamimidoyl)-2-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-N,2-dimethylpropanamide.

Molecular Properties

Compound NameN-(N'-ethylcarbamimidoyl)-2-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-N,2-dimethylpropanamide
PubChem CID123886971
Molecular FormulaC20H26FN5O2
Molecular Weight387.46 g/mol
Exact Mass387.21
IUPAC NameN-(N'-ethylcarbamimidoyl)-2-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-N,2-dimethylpropanamide
SMILESCC/N=C(\N)N(C)C(=O)C(C)(C)c1cc(Nc2ccc(OC)nc2)ccc1F
InChIInChI=1S/C20H26FN5O2/c1-6-23-19(22)26(4)18(27)20(2,3)15-11-13(7-9-16(15)21)25-14-8-10-17(28-5)24-12-14/h7-12,25H,6H2,1-5H3,(H2,22,23)
InChIKeyHXGKQZOBHUXEMC-UHFFFAOYSA-N
XLogP3.04
TPSA92.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(3S)-3-amino-N-(1-aminoethenyl)-3-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-N,2,2-trimethylbutanamide
CID 88584460
ethyl 2-[(6-methoxy-3-pyridinyl)amino]-1,3-thiazole-4-carboxylate
CID 78919756
N-[(2,5-difluorophenyl)methyl]-6-methoxypyridin-3-amine
CID 43312508
2-amino-N-(6-methoxy-3-pyridinyl)-2-methylpropanamide
CID 61266355
2-[(6-methoxy-3-pyridinyl)amino]-N-pentan-3-ylacetamide
CID 54957106
2-[(6-methoxy-3-pyridinyl)amino]-N-(2-methylbutan-2-yl)acetamide
CID 54956647
2-[(6-methoxy-3-pyridinyl)amino]-2-methylbutanoic acid
CID 114987513
(3Z)-3-amino-3-hydroxyimino-N-(6-methoxy-3-pyridinyl)propanamide
CID 43156078
ethyl 4-[[5-(3,4-difluoroanilino)pyridine-2-carbonyl]amino]benzoate
CID 109200789
2-[(6-methoxy-3-pyridinyl)amino]-1,3-thiazole-5-carboxylic acid
CID 80571966
2-[(6-methoxy-3-pyridinyl)amino]-2-methylpentanoic acid
CID 114990583
5-(3,4-difluoroanilino)-N-(4-ethoxyphenyl)pyridine-2-carboxamide
CID 109200045

Frequently Asked Questions

What is the IUPAC name of N-(N'-ethylcarbamimidoyl)-2-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-N,2-dimethylpropanamide?
The IUPAC name of N-(N'-ethylcarbamimidoyl)-2-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-N,2-dimethylpropanamide (CID 123886971) is N-(N'-ethylcarbamimidoyl)-2-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-N,2-dimethylpropanamide.
What is the SMILES notation for N-(N'-ethylcarbamimidoyl)-2-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-N,2-dimethylpropanamide?
The canonical SMILES for N-(N'-ethylcarbamimidoyl)-2-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-N,2-dimethylpropanamide is CC/N=C(\N)N(C)C(=O)C(C)(C)c1cc(Nc2ccc(OC)nc2)ccc1F.
What is the InChIKey of N-(N'-ethylcarbamimidoyl)-2-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-N,2-dimethylpropanamide?
The InChIKey is HXGKQZOBHUXEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O2/c1-6-23-19(22)26(4)18(27)20(2,3)15-11-13(7-9-16(15)21)25-14-8-10-17(28-5)24-12-14/h7-12,25H,6H2,1-5H3,(H2,22,23).
What are the key properties of N-(N'-ethylcarbamimidoyl)-2-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-N,2-dimethylpropanamide?
N-(N'-ethylcarbamimidoyl)-2-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-N,2-dimethylpropanamide has a molecular weight of 387.46 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N'-ethylcarbamimidoyl)-2-[2-fluoro-5-[(6-methoxy-3-pyridinyl)amino]phenyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 123886971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).