5-[4-amino-3-(1-methyl-3-morpholin-4-ylpyrazole-5-carboximidoyl)phenyl]-2-imino-N-methylpyridin-1-amine;molecular hydrogen

C21H28N8O — CID 144694758

IUPAC5-[4-amino-3-(1-methyl-3-morpholin-4-ylpyrazole-5-carboximidoyl)phenyl]-2-imino-N-methylpyridin-1-amine;molecular hydrogen
SMILES[H]/N=C(/c1cc(-c2cc/c(=N\[H])n(NC)c2)ccc1N)c1cc(N2CCOCC2)nn1C.[H][H]
InChIInChI=1S/C21H26N8O.H2/c1-25-29-13-15(4-6-19(29)23)14-3-5-17(22)16(11-14)21(24)18-12-20(26-27(18)2)28-7-9-30-10-8-28;/h3-6,11-13,23-25H,7-10,22H2,1-2H3;1H/b23-19+,24-21-;
InChIKeyUDYVCHDOTDDCPC-KLQSTIQASA-N
MW408.51 g/mol
LogP1.62
Rot. Bonds5

About 5-[4-amino-3-(1-methyl-3-morpholin-4-ylpyrazole-5-carboximidoyl)phenyl]-2-imino-N-methylpyridin-1-amine;molecular hydrogen

5-[4-amino-3-(1-methyl-3-morpholin-4-ylpyrazole-5-carboximidoyl)phenyl]-2-imino-N-methylpyridin-1-amine;molecular hydrogen (PubChem CID 144694758) has the molecular formula C21H28N8O and a molecular weight of 408.51 g/mol. Its IUPAC name is 5-[4-amino-3-(1-methyl-3-morpholin-4-ylpyrazole-5-carboximidoyl)phenyl]-2-imino-N-methylpyridin-1-amine;molecular hydrogen.

Molecular Properties

Compound Name5-[4-amino-3-(1-methyl-3-morpholin-4-ylpyrazole-5-carboximidoyl)phenyl]-2-imino-N-methylpyridin-1-amine;molecular hydrogen
PubChem CID144694758
Molecular FormulaC21H28N8O
Molecular Weight408.51 g/mol
Exact Mass408.24
IUPAC Name5-[4-amino-3-(1-methyl-3-morpholin-4-ylpyrazole-5-carboximidoyl)phenyl]-2-imino-N-methylpyridin-1-amine;molecular hydrogen
SMILES[H]/N=C(/c1cc(-c2cc/c(=N\[H])n(NC)c2)ccc1N)c1cc(N2CCOCC2)nn1C.[H][H]
InChIInChI=1S/C21H26N8O.H2/c1-25-29-13-15(4-6-19(29)23)14-3-5-17(22)16(11-14)21(24)18-12-20(26-27(18)2)28-7-9-30-10-8-28;/h3-6,11-13,23-25H,7-10,22H2,1-2H3;1H/b23-19+,24-21-;
InChIKeyUDYVCHDOTDDCPC-KLQSTIQASA-N
XLogP1.62
TPSA120.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-ethylpiperazin-1-yl)-1-methylpyrazole-5-carboximidoyl]-4-propan-2-yloxyaniline;molecular hydrogen
CID 144694407
2-(2-morpholin-4-ylpyridine-4-carboximidoyl)-4-(1,3-oxazol-2-yl)aniline
CID 144697869
4-(4-methoxy-6-methylpyrimidin-5-yl)-2-(2-morpholin-4-ylpyridine-4-carboximidoyl)aniline;molecular hydrogen
CID 144697815
4-[4-amino-3-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)phenyl]benzonitrile
CID 123478180
2-(2-morpholin-4-ylpyridine-4-carboximidoyl)-4-(1H-pyrazol-4-yl)aniline
CID 123496232
4-(5-methoxypyrimidin-2-yl)-2-(2-morpholin-4-ylpyridine-4-carboximidoyl)aniline
CID 123710007
4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[3-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]-1-methylpyrazole-5-carboximidoyl]aniline
CID 144694687
3-[4-amino-3-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)phenyl]benzonitrile
CID 144694587
4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[1-methyl-3-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazole-5-carboximidoyl]aniline
CID 144694716
4-(1-methylcyclopropyl)oxy-2-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)aniline
CID 123162749
molecular hydrogen;2-(2-morpholin-4-ylpyridine-4-carboximidoyl)-4-(oxetan-3-yloxy)aniline
CID 144695104
4-amino-3-[6-(4-methylpiperazin-1-yl)pyrimidine-4-carboximidoyl]phenol
CID 137229950

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-3-(1-methyl-3-morpholin-4-ylpyrazole-5-carboximidoyl)phenyl]-2-imino-N-methylpyridin-1-amine;molecular hydrogen?
The IUPAC name of 5-[4-amino-3-(1-methyl-3-morpholin-4-ylpyrazole-5-carboximidoyl)phenyl]-2-imino-N-methylpyridin-1-amine;molecular hydrogen (CID 144694758) is 5-[4-amino-3-(1-methyl-3-morpholin-4-ylpyrazole-5-carboximidoyl)phenyl]-2-imino-N-methylpyridin-1-amine;molecular hydrogen.
What is the SMILES notation for 5-[4-amino-3-(1-methyl-3-morpholin-4-ylpyrazole-5-carboximidoyl)phenyl]-2-imino-N-methylpyridin-1-amine;molecular hydrogen?
The canonical SMILES for 5-[4-amino-3-(1-methyl-3-morpholin-4-ylpyrazole-5-carboximidoyl)phenyl]-2-imino-N-methylpyridin-1-amine;molecular hydrogen is [H]/N=C(/c1cc(-c2cc/c(=N\[H])n(NC)c2)ccc1N)c1cc(N2CCOCC2)nn1C.[H][H].
What is the InChIKey of 5-[4-amino-3-(1-methyl-3-morpholin-4-ylpyrazole-5-carboximidoyl)phenyl]-2-imino-N-methylpyridin-1-amine;molecular hydrogen?
The InChIKey is UDYVCHDOTDDCPC-KLQSTIQASA-N. The full InChI is InChI=1S/C21H26N8O.H2/c1-25-29-13-15(4-6-19(29)23)14-3-5-17(22)16(11-14)21(24)18-12-20(26-27(18)2)28-7-9-30-10-8-28;/h3-6,11-13,23-25H,7-10,22H2,1-2H3;1H/b23-19+,24-21-;.
What are the key properties of 5-[4-amino-3-(1-methyl-3-morpholin-4-ylpyrazole-5-carboximidoyl)phenyl]-2-imino-N-methylpyridin-1-amine;molecular hydrogen?
5-[4-amino-3-(1-methyl-3-morpholin-4-ylpyrazole-5-carboximidoyl)phenyl]-2-imino-N-methylpyridin-1-amine;molecular hydrogen has a molecular weight of 408.51 g/mol, XLogP of 1.62, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-3-(1-methyl-3-morpholin-4-ylpyrazole-5-carboximidoyl)phenyl]-2-imino-N-methylpyridin-1-amine;molecular hydrogen is sourced from PubChem (CID 144694758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).