N-[4-amino-5-(methyliminomethyl)-2-pyrrolidin-1-ylphenyl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide

C22H24N6O2 — CID 138457202

IUPACN-[4-amino-5-(methyliminomethyl)-2-pyrrolidin-1-ylphenyl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide
SMILESC/N=C/c1cc(NC(=O)c2coc(-c3ccnc(C)c3)n2)c(N2CCCC2)cc1N
InChIInChI=1S/C22H24N6O2/c1-14-9-15(5-6-25-14)22-27-19(13-30-22)21(29)26-18-10-16(12-24-2)17(23)11-20(18)28-7-3-4-8-28/h5-6,9-13H,3-4,7-8,23H2,1-2H3,(H,26,29)/b24-12+
InChIKeyFOFKTQWLXVBQRH-WYMPLXKRSA-N
MW404.47 g/mol
LogP3.53
Rot. Bonds5

About N-[4-amino-5-(methyliminomethyl)-2-pyrrolidin-1-ylphenyl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide

N-[4-amino-5-(methyliminomethyl)-2-pyrrolidin-1-ylphenyl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide (PubChem CID 138457202) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is N-[4-amino-5-(methyliminomethyl)-2-pyrrolidin-1-ylphenyl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-amino-5-(methyliminomethyl)-2-pyrrolidin-1-ylphenyl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide
PubChem CID138457202
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC NameN-[4-amino-5-(methyliminomethyl)-2-pyrrolidin-1-ylphenyl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide
SMILESC/N=C/c1cc(NC(=O)c2coc(-c3ccnc(C)c3)n2)c(N2CCCC2)cc1N
InChIInChI=1S/C22H24N6O2/c1-14-9-15(5-6-25-14)22-27-19(13-30-22)21(29)26-18-10-16(12-24-2)17(23)11-20(18)28-7-3-4-8-28/h5-6,9-13H,3-4,7-8,23H2,1-2H3,(H,26,29)/b24-12+
InChIKeyFOFKTQWLXVBQRH-WYMPLXKRSA-N
XLogP3.53
TPSA109.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-amino-2-(4-hydroxypiperidin-1-yl)-5-(methyliminomethyl)phenyl]-2-(2-amino-4-pyridinyl)-1,3-oxazole-4-carboxamide
CID 138457212
N-[6-(3-hydroxypyrrolidin-1-yl)-1-methylindazol-5-yl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide
CID 118226651
N-[6-(4-hydroxypiperidin-1-yl)-1-(2-methoxyethyl)indazol-5-yl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide
CID 118226751
2-[2-(methylamino)-4-pyridinyl]-N-(2-methyl-6-piperidin-1-ylindazol-5-yl)-1,3-oxazole-4-carboxamide;hydrochloride
CID 118226407
ethyl 3-[7-(4,4-dimethylpiperidin-1-yl)-6-[[2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]propanoate
CID 155484023
N-[7-(4,4-dimethylpiperidin-1-yl)-2-(3-hydroxy-3-methylbutyl)imidazo[1,2-a]pyridin-6-yl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide
CID 155483924
2-(2-methoxy-4-pyridinyl)-N-(2-methyl-6-piperidin-1-ylindazol-5-yl)-1,3-oxazole-4-carboxamide
CID 118226401
N-[6-(4-hydroxypiperidin-1-yl)-1-(3-methoxypropyl)indazol-5-yl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide;hydrochloride
CID 162329642
N-[1-ethyl-5-[(3S)-3-hydroxypyrrolidin-1-yl]indazol-6-yl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide
CID 118608558
N-[6-(cyclohexylamino)-2-methylindazol-5-yl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide
CID 144883766
2-(2-methyl-4-pyridinyl)-N-(2-methyl-6-pyrrolidin-1-yl-1,7a-dihydroindazol-5-yl)-1,3-oxazole-4-carboxamide
CID 118226534
N-[3-carbamoyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide;ethane
CID 161237860

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-5-(methyliminomethyl)-2-pyrrolidin-1-ylphenyl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[4-amino-5-(methyliminomethyl)-2-pyrrolidin-1-ylphenyl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide (CID 138457202) is N-[4-amino-5-(methyliminomethyl)-2-pyrrolidin-1-ylphenyl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[4-amino-5-(methyliminomethyl)-2-pyrrolidin-1-ylphenyl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[4-amino-5-(methyliminomethyl)-2-pyrrolidin-1-ylphenyl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide is C/N=C/c1cc(NC(=O)c2coc(-c3ccnc(C)c3)n2)c(N2CCCC2)cc1N.
What is the InChIKey of N-[4-amino-5-(methyliminomethyl)-2-pyrrolidin-1-ylphenyl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide?
The InChIKey is FOFKTQWLXVBQRH-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-14-9-15(5-6-25-14)22-27-19(13-30-22)21(29)26-18-10-16(12-24-2)17(23)11-20(18)28-7-3-4-8-28/h5-6,9-13H,3-4,7-8,23H2,1-2H3,(H,26,29)/b24-12+.
What are the key properties of N-[4-amino-5-(methyliminomethyl)-2-pyrrolidin-1-ylphenyl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide?
N-[4-amino-5-(methyliminomethyl)-2-pyrrolidin-1-ylphenyl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-5-(methyliminomethyl)-2-pyrrolidin-1-ylphenyl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 138457202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).