2-[3-(1,6-diazaspiro[3.3]heptan-6-yl)-1,6-dihydropyridazine-6-carboximidoyl]-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline

C23H25Cl2N7O — CID 177139694

IUPAC2-[3-(1,6-diazaspiro[3.3]heptan-6-yl)-1,6-dihydropyridazine-6-carboximidoyl]-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline
SMILES[H]/N=C(/c1cc(O[C@H](C)c2c(Cl)cncc2Cl)ccc1N)C1C=CC(N2CC3(CCN3)C2)=NN1
InChIInChI=1S/C23H25Cl2N7O/c1-13(21-16(24)9-28-10-17(21)25)33-14-2-3-18(26)15(8-14)22(27)19-4-5-20(31-30-19)32-11-23(12-32)6-7-29-23/h2-5,8-10,13,19,27,29-30H,6-7,11-12,26H2,1H3/b27-22-/t13-,19?/m1/s1
InChIKeyNEHKDVKOSZOPLR-KVEBPQGHSA-N
MW486.41 g/mol
LogP3.37
Rot. Bonds5

About 2-[3-(1,6-diazaspiro[3.3]heptan-6-yl)-1,6-dihydropyridazine-6-carboximidoyl]-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline

2-[3-(1,6-diazaspiro[3.3]heptan-6-yl)-1,6-dihydropyridazine-6-carboximidoyl]-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline (PubChem CID 177139694) has the molecular formula C23H25Cl2N7O and a molecular weight of 486.41 g/mol. Its IUPAC name is 2-[3-(1,6-diazaspiro[3.3]heptan-6-yl)-1,6-dihydropyridazine-6-carboximidoyl]-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline.

Molecular Properties

Compound Name2-[3-(1,6-diazaspiro[3.3]heptan-6-yl)-1,6-dihydropyridazine-6-carboximidoyl]-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline
PubChem CID177139694
Molecular FormulaC23H25Cl2N7O
Molecular Weight486.41 g/mol
Exact Mass485.15
IUPAC Name2-[3-(1,6-diazaspiro[3.3]heptan-6-yl)-1,6-dihydropyridazine-6-carboximidoyl]-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline
SMILES[H]/N=C(/c1cc(O[C@H](C)c2c(Cl)cncc2Cl)ccc1N)C1C=CC(N2CC3(CCN3)C2)=NN1
InChIInChI=1S/C23H25Cl2N7O/c1-13(21-16(24)9-28-10-17(21)25)33-14-2-3-18(26)15(8-14)22(27)19-4-5-20(31-30-19)32-11-23(12-32)6-7-29-23/h2-5,8-10,13,19,27,29-30H,6-7,11-12,26H2,1H3/b27-22-/t13-,19?/m1/s1
InChIKeyNEHKDVKOSZOPLR-KVEBPQGHSA-N
XLogP3.37
TPSA111.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.41
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-iminoacetaldehyde
CID 126481518
1-[6-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]pyridazin-3-yl]-3-methylazetidin-3-amine
CID 170708569
4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(spiro[3,4-dihydrochromene-2,4'-piperidine]-6-carboximidoyl)aniline
CID 166462148
2-(6-chloropyridazine-3-carboximidoyl)-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline
CID 170708740
[1-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-3-methylazetidin-3-yl]methanol
CID 171827770
1-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-3-[(dimethylamino)methyl]azetidin-3-amine
CID 171827786
4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[6-(4-methylpiperazin-1-yl)pyridine-3-carboximidoyl]aniline
CID 177139646
4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(6-thiomorpholin-4-ylpyridine-3-carboximidoyl)aniline
CID 164566041
2-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-2-imino-N-[6-(methylsulfonimidoyl)-3-pyridinyl]acetamide
CID 156577892
4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[6-[3-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]pyridazine-3-carboximidoyl]aniline
CID 170708727
4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[5-fluoro-6-[3-methyl-3-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)azetidin-1-yl]pyridine-3-carboximidoyl]aniline
CID 170708736
5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(3-methyl-3-morpholin-4-ylazetidin-1-yl)pyridine-3-carbonitrile
CID 170708567

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,6-diazaspiro[3.3]heptan-6-yl)-1,6-dihydropyridazine-6-carboximidoyl]-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline?
The IUPAC name of 2-[3-(1,6-diazaspiro[3.3]heptan-6-yl)-1,6-dihydropyridazine-6-carboximidoyl]-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline (CID 177139694) is 2-[3-(1,6-diazaspiro[3.3]heptan-6-yl)-1,6-dihydropyridazine-6-carboximidoyl]-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline.
What is the SMILES notation for 2-[3-(1,6-diazaspiro[3.3]heptan-6-yl)-1,6-dihydropyridazine-6-carboximidoyl]-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline?
The canonical SMILES for 2-[3-(1,6-diazaspiro[3.3]heptan-6-yl)-1,6-dihydropyridazine-6-carboximidoyl]-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline is [H]/N=C(/c1cc(O[C@H](C)c2c(Cl)cncc2Cl)ccc1N)C1C=CC(N2CC3(CCN3)C2)=NN1.
What is the InChIKey of 2-[3-(1,6-diazaspiro[3.3]heptan-6-yl)-1,6-dihydropyridazine-6-carboximidoyl]-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline?
The InChIKey is NEHKDVKOSZOPLR-KVEBPQGHSA-N. The full InChI is InChI=1S/C23H25Cl2N7O/c1-13(21-16(24)9-28-10-17(21)25)33-14-2-3-18(26)15(8-14)22(27)19-4-5-20(31-30-19)32-11-23(12-32)6-7-29-23/h2-5,8-10,13,19,27,29-30H,6-7,11-12,26H2,1H3/b27-22-/t13-,19?/m1/s1.
What are the key properties of 2-[3-(1,6-diazaspiro[3.3]heptan-6-yl)-1,6-dihydropyridazine-6-carboximidoyl]-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline?
2-[3-(1,6-diazaspiro[3.3]heptan-6-yl)-1,6-dihydropyridazine-6-carboximidoyl]-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline has a molecular weight of 486.41 g/mol, XLogP of 3.37, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,6-diazaspiro[3.3]heptan-6-yl)-1,6-dihydropyridazine-6-carboximidoyl]-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]aniline is sourced from PubChem (CID 177139694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).